Molecule card · MolClass #28501
4247755
4247755: 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
- 4247755Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28501
- InChIKey
- BYIUMSMUSWEIQX-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2CC(C)(C)n3cnnc3(c2(cc1(OC)))
- Standard InChI
- InChI=1S/C14H17N3O2/c1-14(2)7-9-5-11(18-3)12(19-4)6-10(9)13-16-15-8-17(13)14/h5-6,8H,7H2,1-4H3
- Stored Murcko scaffold
- n1nc2-c3ccccc3CCn2c1
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
- 49.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.567
- 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 · 4247755