Molecule card · MolClass #47253
24798162
24798162: 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
- 24798162Mitochondrial Fusion · compound_name
- MolClass ID
- 47253
- InChIKey
- VCTBUGINHKLGSD-UHFFFAOYSA-N
- Canonical SMILES
- CN(Cc1nc(no1)c2cnccn2)C3CC(C)(C)NC(C)(C)C3
- Standard InChI
- InChI=1S/C17H26N6O/c1-16(2)8-12(9-17(3,4)22-16)23(5)11-14-20-15(21-24-14)13-10-18-6-7-19-13/h6-7,10,12,22H,8-9,11H2,1-5H3
- Stored Murcko scaffold
- n1ccnc(c1)-c2noc(n2)CNC3CCNCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.408
- 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 · 24798162