Molecule card · MolClass #26180
49666323
49666323: 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
- 49666323Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26180
- InChIKey
- CMVSERWVNYLVGI-UHFFFAOYSA-N
- Canonical SMILES
- Nc2ncc3CCc1occc1c3(n2)
- Standard InChI
- InChI=1S/C10H9N3O/c11-10-12-5-6-1-2-8-7(3-4-14-8)9(6)13-10/h3-5H,1-2H2,(H2,11,12,13)
- Stored Murcko scaffold
- n1cnc2-c3ccoc3CCc2c1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 187.198 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.499
- 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 · 49666323