Molecule card · MolClass #34969
17514913
17514913: 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
- 17514913Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34969
- InChIKey
- MONSOYVLBCRDFM-VOTSOKGWSA-N
- Canonical SMILES
- Cc1cc(C)c(c(C)c1)c3csc(NC(=O)C=Cc2cccs2)n3
- Standard InChI
- InChI=1S/C19H18N2OS2/c1-12-9-13(2)18(14(3)10-12)16-11-24-19(20-16)21-17(22)7-6-15-5-4-8-23-15/h4-11H,1-3H3,(H,20,21,22)/b7-6+
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)N[CH]C=Cc3sccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.492 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.474
- 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 · 17514913