Molecule card · MolClass #33771
14729522
14729522: 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
- 14729522Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33771
- InChIKey
- LLIDJFAPQTUFDW-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)n3nc(C)cc3(Nc2ccccc2)
- Standard InChI
- InChI=1S/C18H17N3O2/c1-13-12-17(19-15-6-4-3-5-7-15)21(20-13)18(22)14-8-10-16(23-2)11-9-14/h3-12,19H,1-2H3
- Stored Murcko scaffold
- n1ccc(Nc2ccccc2)n1[CH]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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.305
- 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 · 14729522