Molecule card · MolClass #32975
4251065
4251065: 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
- 4251065Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32975
- InChIKey
- YORDSWSHXGPFLC-UHFFFAOYSA-N
- Canonical SMILES
- CN1c4ccccc4(C(=O)N2C(=O)c3ccccc3(C=C12))
- Standard InChI
- InChI=1S/C17H12N2O2/c1-18-14-9-5-4-8-13(14)17(21)19-15(18)10-11-6-2-3-7-12(11)16(19)20/h2-10H,1H3
- Stored Murcko scaffold
- c1ccc2[CH]N3[CH]c4ccccc4NC3=Cc2c1
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.649
- 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 · 4251065