Molecule card · MolClass #49676
24787519
24787519: 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
- 24787519Mitochondrial Fusion · compound_name
- MolClass ID
- 49676
- InChIKey
- QQURBCRUQJKBCE-UHFFFAOYSA-N
- Canonical SMILES
- CC4(C)(C1(C)(CCC4(OC1(=O))(C(=O)Nc3nc2ccc(cc2s3)Br)))
- Standard InChI
- InChI=1S/C17H17BrN2O3S/c1-15(2)16(3)6-7-17(15,23-13(16)22)12(21)20-14-19-10-5-4-9(18)8-11(10)24-14/h4-5,8H,6-7H2,1-3H3,(H,19,20,21)
- Stored Murcko scaffold
- n1c(sc2ccccc12)N[CH]C34O[CH]C(CC3)C4
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
- 96.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.723
- 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 · 24787519