Molecule card · MolClass #31487
3714392
3714392: 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
- 3714392Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31487
- InChIKey
- VNWCOCYFBRLLPO-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c2ccc(CSc1nnnn1(C))o2
- Standard InChI
- InChI=1S/C9H10N4O3S/c1-13-9(10-11-12-13)17-5-6-3-4-7(16-6)8(14)15-2/h3-4H,5H2,1-2H3
- Stored Murcko scaffold
- n1n[nH]c(n1)SCc2occc2
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
- 5
- 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
- 108.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.053
- 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 · 3714392