Molecule card · MolClass #27732
49716329
49716329: 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
- 49716329Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27732
- InChIKey
- VSPNBUXZOABUHJ-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CSC2=NC(C)=C(C(=O)N12)S(=O)(=O)NCc3ccccc3Cl
- Standard InChI
- InChI=1S/C15H14ClN3O3S2/c1-9-8-23-15-18-10(2)13(14(20)19(9)15)24(21,22)17-7-11-5-3-4-6-12(11)16/h3-6,8,17H,7H2,1-2H3
- Stored Murcko scaffold
- N=1C=C(SNCc2ccccc2)[CH]N3C=CSC13
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.876 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.246
- 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 · 49716329