Molecule card · MolClass #25395
103192796
103192796: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 103192796Liver Toxcicity · compound_name855796Mitochondrial Fusion · compound_name
- MolClass ID
- 25395
- InChIKey
- UWYHMGVUTGAWSP-JKIFEVAISA-M
- Canonical SMILES
- Cc2onc(c1ccccc1)c2C(=O)NC3C(=O)N4C(C(=O)[O-])C(C)(C)SC34
- Standard InChI
- InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/p-1/t13-,14+,17-/m1/s1
- Stored Murcko scaffold
- n1occ([CH]NC2[CH]N3CCSC32)c1-c4ccccc4
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- Cloxacillin sodium salt#1767
- Dicloxacillin sodium salt#1768
- Flucloxacillin sodium#1969
- OXACILLIN SODIUM#2228
- CLOXACILLIN SODIUM#2339
- 1337#16241
- 103510783#25328
- 24782965#40362
- [Na+].[O-]C(=O)C1N2C(SC1(C)C)C(NC(=O)c1c(C)onc1c1c(F)cccc1Cl)C2=O#155118
- [Na+].[O-]C(=O)C1N2C(SC1(C)C)C(NC(=O)c1c(C)onc1c1ccccc1Cl)C2=O#155438
- O.[Na+].[O-]C(=O)C1N2C(SC1(C)C)C(NC(=O)c1c(C)onc1c1c(Cl)cccc1Cl)C2=O#155439
- Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+]#155761
- Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+]#155789
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 140.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.933
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Liver Toxcicity
Dataset #17 · 103192796
Mitochondrial Fusion
Dataset #19 · 855796