Molecule card · MolClass #31341
4255471
4255471: 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
- 4255471Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31341
- InChIKey
- FCEFMKSEZNRGQR-ODXRKRKHSA-N
- Canonical SMILES
- NC(=O)c2ccccc2(N=CC=C(O)c1ccccc1)
- Standard InChI
- InChI=1S/C16H14N2O2/c17-16(20)13-8-4-5-9-14(13)18-11-10-15(19)12-6-2-1-3-7-12/h1-11,19H,(H2,17,20)/b15-10-,18-11+
- Stored Murcko scaffold
- N(=CC=Cc1ccccc1)c2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.454
- 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 · 4255471