Molecule card · MolClass #40733
3715549
3715549: 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
- 3715549Mitochondrial Fusion · compound_name
- MolClass ID
- 40733
- InChIKey
- RPGWLJKDFGRKMQ-AUWJEWJLSA-N
- Canonical SMILES
- CCOC(=O)C=C3N(Cc1nnc(o1)c2ccccc2Br)C(=O)CS3
- Standard InChI
- InChI=1S/C16H14BrN3O4S/c1-2-23-15(22)7-14-20(13(21)9-25-14)8-12-18-19-16(24-12)10-5-3-4-6-11(10)17/h3-7H,2,8-9H2,1H3/b14-7-
- Stored Murcko scaffold
- n1nc(oc1-c2ccccc2)CN3[CH]SC[CH]3
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
- 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
- 110.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.758
- 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 · 3715549