Molecule card · MolClass #29102
74374060
74374060: 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
- 74374060Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29102
- InChIKey
- BYHPYLNCPFENFP-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C5=C2C(COC2(=O))Cc4ncn(Cc3ccccc3)c45
- Standard InChI
- InChI=1S/C23H20N2O3/c1-27-18-9-7-16(8-10-18)20-21-17(13-28-23(21)26)11-19-22(20)25(14-24-19)12-15-5-3-2-4-6-15/h2-10,14,17H,11-13H2,1H3
- Stored Murcko scaffold
- n1cn(c2c1CC3C([CH]OC3)=C2c4ccccc4)Cc5ccccc5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.865
- 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 · 74374060