Molecule card · MolClass #31340
24795194
24795194: 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
- 24795194Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31340
- InChIKey
- SLGOWNPJQDMMTE-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)N=C(C=C2(c1ccccc1))c3ccccc3
- Standard InChI
- InChI=1S/C17H14N2O/c1-19-16(14-10-6-3-7-11-14)12-15(18-17(19)20)13-8-4-2-5-9-13/h2-12H,1H3
- Stored Murcko scaffold
- n1cnc(cc1-c2ccccc2)-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
- 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
- 262.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.494
- 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 · 24795194