Molecule card · MolClass #42901
14727629
14727629: 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
- 14727629Mitochondrial Fusion · compound_name
- MolClass ID
- 42901
- InChIKey
- CDQHRZRAMWXLIA-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(CC(C)(c1ccc(O)cc1(O))N(c2cccc(c2)Cl)C(N3)=S)
- Standard InChI
- InChI=1S/C19H21ClN2O2S/c1-18(2)11-19(3,15-8-7-14(23)10-16(15)24)22(17(25)21-18)13-6-4-5-12(20)9-13/h4-10,23-24H,11H2,1-3H3,(H,21,25)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]NCCC2c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.902 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.132
- 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.
Mitochondrial Fusion
Dataset #19 · 14727629