Molecule card · MolClass #33146
4260385
4260385: 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
- 4260385Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33146
- InChIKey
- IAFCKUOZVRQDJL-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1cc(O)c2c(C)nc(nc2(n1))c3ccccc3
- Standard InChI
- InChI=1S/C17H17N3O/c1-10(2)13-9-14(21)15-11(3)18-16(20-17(15)19-13)12-7-5-4-6-8-12/h4-10H,1-3H3,(H,18,19,20,21)
- Stored Murcko scaffold
- n1cccc2cnc(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
- 4
- 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
- 58.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.842
- 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 · 4260385