Molecule card · MolClass #39665
7977434
7977434: 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
- 7977434Mitochondrial Fusion · compound_name
- MolClass ID
- 39665
- InChIKey
- NMLOLMOZTQCQJF-PXNMLYILSA-N
- Canonical SMILES
- O=C(O)c5ccccc5(c4ccc(C=C2C(=O)n1c3ncc(cc3(nc1S2))Br)o4)
- Standard InChI
- InChI=1S/C20H10BrN3O4S/c21-10-7-14-17(22-9-10)24-18(25)16(29-20(24)23-14)8-11-5-6-15(28-11)12-3-1-2-4-13(12)19(26)27/h1-9H,(H,26,27)/b16-8-
- Stored Murcko scaffold
- n1cccc2nc3SC(=Cc4oc(cc4)-c5ccccc5)[CH]n3c12
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
- 5
- 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
- 123.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 468.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.357
- 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 · 7977434