Molecule card · MolClass #49180
24819648
24819648: 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
- 24819648Mitochondrial Fusion · compound_name
- MolClass ID
- 49180
- InChIKey
- BUMLQGZHXOSJCC-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)c2nc(nc(c2(C#N))N3CCN(C)CC3)c4ccccc4
- Standard InChI
- InChI=1S/C23H23N5O/c1-27-11-13-28(14-12-27)23-20(16-24)21(18-9-6-10-19(15-18)29-2)25-22(26-23)17-7-4-3-5-8-17/h3-10,15H,11-14H2,1-2H3
- Stored Murcko scaffold
- n1c(nc(cc1-c2ccccc2)N3CCNCC3)-c4ccccc4
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.
- 24818271#49222
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.125
- 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 · 24819648