Molecule card · MolClass #35312
14730453
14730453: 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
- 14730453Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35312
- InChIKey
- WPMASNKNIMSMKB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc2c3ccccc3(nc1ccccc12))c4ccccc4
- Standard InChI
- InChI=1S/C21H15NO/c23-21(15-8-2-1-3-9-15)14-18-16-10-4-6-12-19(16)22-20-13-7-5-11-17(18)20/h1-13H,14H2
- Stored Murcko scaffold
- n1c2ccccc2c(c3ccccc13)C[CH]c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.886
- 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 · 14730453