Molecule card · MolClass #32087
3716466
3716466: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3716466Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32087
- InChIKey
- VSZZBLVFLIJIHC-UHFFFAOYSA-N
- Canonical SMILES
- CC3=CSC(=O)N3(CC(=O)OCc2cccc1ccccc12)
- Standard InChI
- InChI=1S/C17H15NO3S/c1-12-11-22-17(20)18(12)9-16(19)21-10-14-7-4-6-13-5-2-3-8-15(13)14/h2-8,11H,9-10H2,1H3
- Stored Murcko scaffold
- O([CH]CN1[CH]SC=C1)Cc2cccc3ccccc32
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.254
- 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 · 3716466