Molecule card · MolClass #35268
14736939
14736939: 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
- 14736939Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35268
- InChIKey
- IGVLOTPRMWREFK-UHFFFAOYSA-N
- Canonical SMILES
- N=C(NOC(=O)Cc2cccc1ccccc12)c3ccccn3
- Standard InChI
- InChI=1S/C18H15N3O2/c19-18(16-10-3-4-11-20-16)21-23-17(22)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11H,12H2,(H2,19,21)
- Stored Murcko scaffold
- n1ccccc1[CH]NO[CH]Cc2cccc3ccccc32
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.86
- 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 · 14736939