Molecule card · MolClass #35378
7970767
7970767: 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
- 7970767Antifungal Pump Inhibitors · compound_name7970767Mitochondrial Fusion · compound_name
- MolClass ID
- 35378
- InChIKey
- HXBGQXWIZZFVDM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CC(=O)Nc2c3CS(=O)Cc3(nn2C(C)(C)C)
- Standard InChI
- InChI=1S/C18H23N3O3S/c1-18(2,3)21-17(14-10-25(23)11-15(14)20-21)19-16(22)9-12-5-7-13(24-4)8-6-12/h5-8H,9-11H2,1-4H3,(H,19,22)
- Stored Murcko scaffold
- n1[nH]c(N[CH]Cc2ccccc2)c3c1CSC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.46 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.125
- 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 · 7970767
Mitochondrial Fusion
Dataset #19 · 7970767