Molecule card · MolClass #26698
3716229
3716229: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3716229Antifungal Pump Inhibitors · compound_name3716229Mitochondrial Fusion · compound_name
- MolClass ID
- 26698
- InChIKey
- VISJYYXJZNRVOR-XFXZXTDPSA-N
- Canonical SMILES
- O=C1CCCC(C1)=NCc2ccco2
- Standard InChI
- InChI=1S/C11H13NO2/c13-10-4-1-3-9(7-10)12-8-11-5-2-6-14-11/h2,5-6H,1,3-4,7-8H2/b12-9-
- Stored Murcko scaffold
- N(=C1C[CH]CCC1)Cc2occc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 191.227 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.272
- 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 · 3716229
Mitochondrial Fusion
Dataset #19 · 3716229