Molecule card · MolClass #28441
3714861
3714861: 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
- 3714861Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28441
- InChIKey
- VOHGVOUZCNKYHX-UHFFFAOYSA-N
- Canonical SMILES
- O=C2C=NN(c1ccccc1)C(=C2)c3ccccc3
- Standard InChI
- InChI=1S/C16H12N2O/c19-15-11-16(13-7-3-1-4-8-13)18(17-12-15)14-9-5-2-6-10-14/h1-12H
- Stored Murcko scaffold
- N1=C[CH]C=C(c2ccccc2)N1c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.28 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.73
- 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 · 3714861