Molecule card · MolClass #47285
864932
864932: 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
- 864932Mitochondrial Fusion · compound_name
- MolClass ID
- 47285
- InChIKey
- BEXWSKNRHHXTRK-ITCMONMYSA-N
- Canonical SMILES
- O=C6NC(=O)C3(Cc1ccccc1N2CCN(CC23)c4ccccc4)(C(=O)N6(Cc5ccccc5))
- Standard InChI
- InChI=1S/C28H26N4O3/c33-25-28(26(34)32(27(35)29-25)18-20-9-3-1-4-10-20)17-21-11-7-8-14-23(21)31-16-15-30(19-24(28)31)22-12-5-2-6-13-22/h1-14,24H,15-19H2,(H,29,33,35)/t24?,28-/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)N2CCN3c4ccccc4CC5([CH]N[CH]N([CH]5)Cc6ccccc6)C3C2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 466.532 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.256
- 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 · 864932