Molecule card · MolClass #52299
865012
865012: 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
- 865012Mitochondrial Fusion · compound_name
- MolClass ID
- 52299
- InChIKey
- CKQYQAZAMQUMRT-UHFFFAOYSA-N
- Canonical SMILES
- Cn4c(CCN1CCN(CC1)c2ccccc2)nc3cc(ccc34)NC(=O)c5ccco5
- Standard InChI
- InChI=1S/C25H27N5O2/c1-28-22-10-9-19(26-25(31)23-8-5-17-32-23)18-21(22)27-24(28)11-12-29-13-15-30(16-14-29)20-6-3-2-4-7-20/h2-10,17-18H,11-16H2,1H3,(H,26,31)
- Stored Murcko scaffold
- n1c2cc(ccc2[nH]c1CCN3CCN(c4ccccc4)CC3)N[CH]c5occc5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.515 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.142
- 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 · 865012