Molecule card · MolClass #33267
856088
856088: 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
- 856088Antifungal Pump Inhibitors · compound_name856088Mitochondrial Fusion · compound_name
- MolClass ID
- 33267
- InChIKey
- OKNYZIGDRLPEEJ-MNOVXSKESA-N
- Canonical SMILES
- CC(=O)NC2CC2(c1ccccc1)
- Standard InChI
- InChI=1S/C11H13NO/c1-8(13)12-11-7-10(11)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3,(H,12,13)/t10-,11+/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)C2CC2
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.
- LOPAC 00742#127
- LOPAC 00623#938
- Tranylcypromine hydrochloride#1529
- 1933674#17329
- 103689672#25163
- 103343692#25291
- 26719769#48307
- Cl.NC1CC1c1ccccc1#153868
- NC1CC1c1ccccc1.O=S(=O)(O)O#155804
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 175.227 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.633
- 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 · 856088
Mitochondrial Fusion
Dataset #19 · 856088