Molecule card · MolClass #49342
24812207
24812207: 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
- 24812207Mitochondrial Fusion · compound_name
- MolClass ID
- 49342
- InChIKey
- BPSQXJXCENFVTC-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc4c(cc1Br)n(C)c(CSc2ccccc2)c4(C(=O)N3CCOCC3)
- Standard InChI
- InChI=1S/C22H23BrN2O3S/c1-24-18-13-17(23)20(27-2)12-16(18)21(22(26)25-8-10-28-11-9-25)19(24)14-29-15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3
- Stored Murcko scaffold
- O1CCN([CH]c2c3ccccc3[nH]c2CSc4ccccc4)CC1
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
- 3
- 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
- 69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 475.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.454
- 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 · 24812207