Molecule card · MolClass #41987
24800132
24800132: 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
- 24800132Mitochondrial Fusion · compound_name
- MolClass ID
- 41987
- InChIKey
- NURBTMDYABLOFI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCc2nnc(CCc1ccccc1)o2)N4CCCCC4(CCn3cccn3)
- Standard InChI
- InChI=1S/C23H29N5O2/c29-23(28-17-5-4-9-20(28)14-18-27-16-6-15-24-27)13-12-22-26-25-21(30-22)11-10-19-7-2-1-3-8-19/h1-3,6-8,15-16,20H,4-5,9-14,17-18H2
- Stored Murcko scaffold
- n1nc(oc1CC[CH]N2CCCCC2CCn3nccc3)CCc4ccccc4
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.51 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.057
- 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 · 24800132