Molecule card · MolClass #46388
17511791
17511791: 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
- 17511791Mitochondrial Fusion · compound_name
- MolClass ID
- 46388
- InChIKey
- BBDIGXVOROOTTB-LTGZKZEYSA-N
- Canonical SMILES
- COc1ccc(cc1)C=C5C(=O)n4c(nc(c2ccccc2)c4(c3ccccc3))S5
- Standard InChI
- InChI=1S/C25H18N2O2S/c1-29-20-14-12-17(13-15-20)16-21-24(28)27-23(19-10-6-3-7-11-19)22(26-25(27)30-21)18-8-4-2-5-9-18/h2-16H,1H3/b21-16+
- Stored Murcko scaffold
- n1c2SC(=Cc3ccccc3)[CH]n2c(-c4ccccc4)c1-c5ccccc5
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.49 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.592
- 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 · 17511791