Molecule card · MolClass #30106
14740831
14740831: 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
- 14740831Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30106
- InChIKey
- YAQGWTTXIJOTIA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1n4nc(C)c3cc(C(=O)NC2CC2)sc34
- Standard InChI
- InChI=1S/C17H17N3OS/c1-10-5-3-4-6-14(10)20-17-13(11(2)19-20)9-15(22-17)16(21)18-12-7-8-12/h3-6,9,12H,7-8H2,1-2H3,(H,18,21)
- Stored Murcko scaffold
- n1cc2cc(sc2n1-c3ccccc3)[CH]NC4CC4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.846
- 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 · 14740831