Molecule card · MolClass #35296
14730642
14730642: 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
- 14730642Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35296
- InChIKey
- WYRKRHMJHZIESP-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N2C(=O)CC(C2(=O))N3CCN(CC3)c4ccc(cc4)C(=O)c5cccnc5
- Standard InChI
- InChI=1S/C27H26N4O4/c1-35-23-10-8-22(9-11-23)31-25(32)17-24(27(31)34)30-15-13-29(14-16-30)21-6-4-19(5-7-21)26(33)20-3-2-12-28-18-20/h2-12,18,24H,13-17H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)[CH]c2ccc(cc2)N3CCN(CC3)C4[CH]N([CH]C4)c5ccccc5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 470.521 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.684
- 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 · 14730642