Molecule card · MolClass #36571
24786490
24786490: 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
- 24786490Mitochondrial Fusion · compound_name
- MolClass ID
- 36571
- InChIKey
- XNBIFZNJCXJJPI-MDKPJZGXSA-N
- Canonical SMILES
- CCn5ccnc5(C2CC4CN(Cc1cccc(c1)Cl)C(=O)C34(CCCN23))
- Standard InChI
- InChI=1S/C21H25ClN4O/c1-2-24-10-8-23-19(24)18-12-16-14-25(13-15-5-3-6-17(22)11-15)20(27)21(16)7-4-9-26(18)21/h3,5-6,8,10-11,16,18H,2,4,7,9,12-14H2,1H3/t16-,18-,21-/m0/s1
- Stored Murcko scaffold
- n1cc[nH]c1C2N3CCCC43[CH]N(Cc5ccccc5)CC4C2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.903 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.665
- 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 · 24786490