Molecule card · MolClass #49210
24817487
24817487: 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
- 24817487Mitochondrial Fusion · compound_name
- MolClass ID
- 49210
- InChIKey
- VKRGEHLEUWOLNA-VUTHCHCSSA-N
- Canonical SMILES
- Cc1ccc(cc1)n3c(cc(C=NNC(=O)CC#N)c3(c2ccccc2))c4ccccc4
- Standard InChI
- InChI=1S/C27H22N4O/c1-20-12-14-24(15-13-20)31-25(21-8-4-2-5-9-21)18-23(19-29-30-26(32)16-17-28)27(31)22-10-6-3-7-11-22/h2-15,18-19H,16H2,1H3,(H,30,32)/b29-19+
- Stored Murcko scaffold
- c1ccc(cc1)-c2ccc(-c3ccccc3)n2-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.
- 24821991#49152
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 70.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.491 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.517
- 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 · 24817487