Molecule card · MolClass #52307
864125
864125: 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
- 864125Mitochondrial Fusion · compound_name
- MolClass ID
- 52307
- InChIKey
- JTGKGCBCGNNYDU-UHFFFAOYSA-N
- Canonical SMILES
- CN5C(=O)N(CCc1ccccc1)C(=O)c3c5(nc2N(CCCn23)CCc4ccccc4)
- Standard InChI
- InChI=1S/C25H27N5O2/c1-27-22-21(23(31)30(25(27)32)18-14-20-11-6-3-7-12-20)29-16-8-15-28(24(29)26-22)17-13-19-9-4-2-5-10-19/h2-7,9-12H,8,13-18H2,1H3
- Stored Murcko scaffold
- [N]1[CH]N([CH]c2c1nc3n2CCCN3CCc4ccccc4)CCc5ccccc5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.515 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.582
- 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 · 864125