Molecule card · MolClass #29592
14734380
14734380: 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
- 14734380Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29592
- InChIKey
- Not recorded
- Canonical SMILES
- COc3ccc(c1nc2C(=O)N(C)C(=O)N(C)c2([nH]1))c(c3)OC
- Standard InChI
- null
- Stored Murcko scaffold
- n1cnc2[nH]c(nc2c1)-c3ccccc3
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.
- ZINC01745773#23864
- 17401580#36541
- 14734380#36597
- 8139963#37280
- 4262190#38168
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.326
- 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 · 14734380