Molecule card · MolClass #32005
17510451
17510451: 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
- 17510451Antifungal Pump Inhibitors · compound_name17510451Mitochondrial Fusion · compound_name
- MolClass ID
- 32005
- InChIKey
- ZQVUKCJMIUJAHT-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(Oc3ccccc3(C(=O)C1(Cl)SNc2ccccc2))
- Standard InChI
- InChI=1S/C17H16ClNO2S/c1-16(2)17(18,22-19-12-8-4-3-5-9-12)15(20)13-10-6-7-11-14(13)21-16/h3-11,19H,1-2H3
- Stored Murcko scaffold
- O1c2ccccc2[CH]C(SNc3ccccc3)C1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.834 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.216
- 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 · 17510451
Mitochondrial Fusion
Dataset #19 · 17510451