Molecule card · MolClass #33681
22402628
22402628: 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
- 22402628Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33681
- InChIKey
- ANNOYVLSNISEPX-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)n3nc(C(C)=O)c(C#N)c3(c2ccco2)
- Standard InChI
- InChI=1S/C17H13N3O3/c1-11(21)16-14(10-18)17(15-7-4-8-23-15)20(19-16)12-5-3-6-13(9-12)22-2/h3-9H,1-2H3
- Stored Murcko scaffold
- n1ccc(-c2occc2)n1-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.
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
- 81.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.167
- 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 · 22402628