Molecule card · MolClass #49795
24781822
24781822: 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
- 24781822Mitochondrial Fusion · compound_name
- MolClass ID
- 49795
- InChIKey
- NELFVCYPOVDLKP-XHLNEMQHSA-N
- Canonical SMILES
- CN5CCN(CCCNC(=O)c1ccc(cc1)C=C4C(=O)N(Cc2cccc(c2)Cl)c3ccccc3S4)CC5
- Standard InChI
- InChI=1S/C31H33ClN4O2S/c1-34-16-18-35(19-17-34)15-5-14-33-30(37)25-12-10-23(11-13-25)21-29-31(38)36(22-24-6-4-7-26(32)20-24)27-8-2-3-9-28(27)39-29/h2-4,6-13,20-21H,5,14-19,22H2,1H3,(H,33,37)/b29-21+
- Stored Murcko scaffold
- S1C(=Cc2ccc(cc2)[CH]NCCCN3CCNCC3)[CH]N(c4ccccc14)Cc5ccccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 561.14 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.126
- 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 · 24781822