Molecule card · MolClass #29848
7974220
7974220: 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
- 7974220Antifungal Pump Inhibitors · compound_name7974220Mitochondrial Fusion · compound_name
- MolClass ID
- 29848
- InChIKey
- HSFKSTVQFMQOQJ-QBFSEMIESA-N
- Canonical SMILES
- N#CC(=C(O)c1ccccc1)C=2CCCN=2
- Standard InChI
- InChI=1S/C13H12N2O/c14-9-11(12-7-4-8-15-12)13(16)10-5-2-1-3-6-10/h1-3,5-6,16H,4,7-8H2/b13-11-
- Stored Murcko scaffold
- N1=C(C=Cc2ccccc2)CCC1
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 212.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.917
- 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 · 7974220
Mitochondrial Fusion
Dataset #19 · 7974220