Molecule card · MolClass #32278
4261271
4261271: 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
- 4261271Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32278
- InChIKey
- RBVABKCLWYVMIF-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c3cc(c2nc1ccccc1n2(C))n(C)c3
- Standard InChI
- InChI=1S/C15H15N3O/c1-10(19)11-8-14(17(2)9-11)15-16-12-6-4-5-7-13(12)18(15)3/h4-9H,1-3H3
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1-c3ccc[nH]3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.483
- 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 · 4261271