Molecule card · MolClass #32810
17506478
17506478: 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
- 17506478Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32810
- InChIKey
- NCWZBKKOWLSMFW-LPYMAVHISA-N
- Canonical SMILES
- Oc2c(ccc1ccccc12)C=NNc4cccc3cccnc34
- Standard InChI
- InChI=1S/C20H15N3O/c24-20-16(11-10-14-5-1-2-8-17(14)20)13-22-23-18-9-3-6-15-7-4-12-21-19(15)18/h1-13,23-24H/b22-13+
- Stored Murcko scaffold
- N(=Cc1ccc2ccccc2c1)Nc3cccc4cccnc43
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.304
- 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 · 17506478