Molecule card · MolClass #51432
14743022
14743022: 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
- 14743022Mitochondrial Fusion · compound_name
- MolClass ID
- 51432
- InChIKey
- ZBQTYFPYCSKYQK-OQKWZONESA-N
- Canonical SMILES
- O=C4NC(N(CCC1=CCCCC1)C(=O)C4(=CNC2CCN(CC2)Cc3ccccc3))=S
- Standard InChI
- InChI=1S/C25H32N4O2S/c30-23-22(24(31)29(25(32)27-23)16-11-19-7-3-1-4-8-19)17-26-21-12-14-28(15-13-21)18-20-9-5-2-6-10-20/h2,5-7,9-10,17,21,26H,1,3-4,8,11-16,18H2,(H,27,30,32)/b22-17+
- Stored Murcko scaffold
- c1ccc(cc1)CN2CCC(NC=C3[CH]N[CH]N([CH]3)CCC4=CCCCC4)CC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 452.614 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.367
- 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 · 14743022