Molecule card · MolClass #51399
14744740
14744740: 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
- 14744740Mitochondrial Fusion · compound_name
- MolClass ID
- 51399
- InChIKey
- NCWPJPMFZWHWNZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c3nnc(nc3(c2ccc(C)cc2))SCC(=O)N4CCOCC4
- Standard InChI
- InChI=1S/C23H24N4O2S/c1-16-3-7-18(8-4-16)21-22(19-9-5-17(2)6-10-19)25-26-23(24-21)30-15-20(28)27-11-13-29-14-12-27/h3-10H,11-15H2,1-2H3
- Stored Murcko scaffold
- n1nc(c(nc1SC[CH]N2CCOCC2)-c3ccccc3)-c4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.529 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.311
- 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 · 14744740