Molecule card · MolClass #30342
24839538
24839538: 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
- 24839538Antifungal Pump Inhibitors · compound_name24839538Mitochondrial Fusion · compound_name
- MolClass ID
- 30342
- InChIKey
- HGCSUMOZBKSGCE-UHFFFAOYSA-O
- Canonical SMILES
- COC(=O)c1c(C)c(C(=O)OC)sc1S(=O)(=O)N2CC[N+](CCO)CC2
- Standard InChI
- InChI=1S/C15H22N2O7S2/c1-10-11(13(19)23-2)15(25-12(10)14(20)24-3)26(21,22)17-6-4-16(5-7-17)8-9-18/h18H,4-9H2,1-3H3/p+1
- Stored Murcko scaffold
- s1cccc1SN2CC[NH2+]CC2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 151.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.485 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.457
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 24839538
Mitochondrial Fusion
Dataset #19 · 24839538