Molecule card · MolClass #46536
864912
864912: 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
- 864912Mitochondrial Fusion · compound_name
- MolClass ID
- 46536
- InChIKey
- ZLSCVEJHXGTEDA-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CCN4CN(CCCN2CCOCC2)c5nc3ccccc3n5(C4)
- Standard InChI
- InChI=1S/C24H31N5O/c1-2-7-21(8-3-1)11-14-27-19-28(13-6-12-26-15-17-30-18-16-26)24-25-22-9-4-5-10-23(22)29(24)20-27/h1-5,7-10H,6,11-20H2
- Stored Murcko scaffold
- n1c2ccccc2n3c1N(CN(C3)CCc4ccccc4)CCCN5CCOCC5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.537 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.724
- 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 · 864912