Molecule card · MolClass #31991
49649179
49649179: 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
- 49649179Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31991
- InChIKey
- VYDMZUQKZUMBAA-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(c(cc1(C(=O)O))Cl)n3c(C)nc2cccnc23
- Standard InChI
- InChI=1S/C15H12ClN3O3/c1-8-18-11-4-3-5-17-14(11)19(8)12-7-13(22-2)9(15(20)21)6-10(12)16/h3-7H,1-2H3,(H,20,21)
- Stored Murcko scaffold
- n1cccc2ncn(-c3ccccc3)c12
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.
- 14723691#47157
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 77.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.728 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.051
- 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 · 49649179