Molecule card · MolClass #51436
14742621
14742621: 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
- 14742621Mitochondrial Fusion · compound_name
- MolClass ID
- 51436
- InChIKey
- BFQJGJYTDOYXDQ-UHFFFAOYSA-N
- Canonical SMILES
- CC3CC(C)(C)N5C(=O)C2(Nc1ccccc1S2)(c4cccc3c45)
- Standard InChI
- InChI=1S/C20H20N2OS/c1-12-11-19(2,3)22-17-13(12)7-6-8-14(17)20(18(22)23)21-15-9-4-5-10-16(15)24-20/h4-10,12,21H,11H2,1-3H3
- Stored Murcko scaffold
- S1c2ccccc2NC13[CH]N4c5c(cccc53)CCC4
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.
- 14742623#27147
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.315
- 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 · 14742621