Molecule card · MolClass #29257
4257348
4257348: 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
- 4257348Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29257
- InChIKey
- XJOGBLKKDFNWOG-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc3nc(C)c1cc(C)oc1c3(c2)
- Standard InChI
- InChI=1S/C14H13NO2/c1-8-6-11-9(2)15-13-5-4-10(16-3)7-12(13)14(11)17-8/h4-7H,1-3H3
- Stored Murcko scaffold
- n1cc2ccoc2c3ccccc13
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
- 1
- 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
- 35.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.634
- 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 · 4257348