Molecule card · MolClass #25814
4245397
4245397: 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
- 4245397Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25814
- InChIKey
- HBIWCEFNSGRROL-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCN4C=Nc3cccc2ccc1c4(c23)
- Standard InChI
- InChI=1S/C14H10N2O/c17-12-6-7-16-8-15-11-3-1-2-9-4-5-10(12)14(16)13(9)11/h1-5,8H,6-7H2
- Stored Murcko scaffold
- N1=CN2c3c(ccc4cccc1c43)[CH]CC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 222.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.384
- 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 · 4245397