Molecule card · MolClass #52361
861329
861329: 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
- 861329Mitochondrial Fusion · compound_name
- MolClass ID
- 52361
- InChIKey
- XNEHZTCYCXYRSX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCCn1ccnc1)C(Cc2ccccc2)N4C(=O)c3ccccc3C4(=O)
- Standard InChI
- InChI=1S/C23H22N4O3/c28-21(25-11-6-13-26-14-12-24-16-26)20(15-17-7-2-1-3-8-17)27-22(29)18-9-4-5-10-19(18)23(27)30/h1-5,7-10,12,14,16,20H,6,11,13,15H2,(H,25,28)
- Stored Murcko scaffold
- n1ccn(c1)CCCN[CH]C(n2cc3ccccc3c2)Cc4ccccc4
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
- 84.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.691
- 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 · 861329