Molecule card · MolClass #32987
49648617
49648617: 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
- 49648617Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32987
- InChIKey
- VEZVKEBPQQCROS-UHFFFAOYSA-N
- Canonical SMILES
- Nc2ncc(c1ccccc1)c(n2)c3ccc(O)cc3(O)
- Standard InChI
- InChI=1S/C16H13N3O2/c17-16-18-9-13(10-4-2-1-3-5-10)15(19-16)12-7-6-11(20)8-14(12)21/h1-9,20-21H,(H2,17,18,19)
- Stored Murcko scaffold
- n1cnc(-c2ccccc2)c(c1)-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.
- 864057#52294
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.797
- 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 · 49648617