Molecule card · MolClass #30877
14731544
14731544: 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
- 14731544Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30877
- InChIKey
- UCHZWVCXBDWGGJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(nc3nn(c1ccccc1)c(O)c23)C(C)(C)C
- Standard InChI
- InChI=1S/C17H19N3O/c1-11-10-13(17(2,3)4)18-15-14(11)16(21)20(19-15)12-8-6-5-7-9-12/h5-10,21H,1-4H3
- Stored Murcko scaffold
- n1cccc2cn(nc12)-c3ccccc3
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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.253
- 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 · 14731544