Molecule card · MolClass #27422
857984
857984: 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
- 857984Antifungal Pump Inhibitors · compound_name857984Mitochondrial Fusion · compound_name
- MolClass ID
- 27422
- InChIKey
- OTFFUZVPVSDGHV-SKQCGHHBSA-N
- Canonical SMILES
- OC1C2CCC1C(CC2)N3CCCCC3
- Standard InChI
- InChI=1S/C13H23NO/c15-13-10-4-6-11(13)12(7-5-10)14-8-2-1-3-9-14/h10-13,15H,1-9H2/t10?,11?,12?,13-/m0/s1
- Stored Murcko scaffold
- N1(CCCCC1)C2CCC3CCC2C3
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.
- 24782854#40810
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 209.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.768
- 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 · 857984
Mitochondrial Fusion
Dataset #19 · 857984