Molecule card · MolClass #32265
4254473
4254473: 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
- 4254473Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32265
- InChIKey
- HXOJEWXAZQHMRL-UHFFFAOYSA-N
- Canonical SMILES
- CC1CN(CC(C)O1)c2cc3nccnc3(cc2(F))
- Standard InChI
- InChI=1S/C14H16FN3O/c1-9-7-18(8-10(2)19-9)14-6-13-12(5-11(14)15)16-3-4-17-13/h3-6,9-10H,7-8H2,1-2H3
- Stored Murcko scaffold
- n1ccnc2cc(ccc12)N3CCOCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.972
- 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 · 4254473