Molecule card · MolClass #40964
17513572
17513572: 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
- 17513572Mitochondrial Fusion · compound_name
- MolClass ID
- 40964
- InChIKey
- CQEBXAXDQAPRMK-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2nc6c(nc2(c1))nc(c3ccccc3Cl)n6(c4ccc5OCOc5(c4))
- Standard InChI
- InChI=1S/C22H13ClN4O2/c23-15-6-2-1-5-14(15)21-26-20-22(25-17-8-4-3-7-16(17)24-20)27(21)13-9-10-18-19(11-13)29-12-28-18/h1-11H,12H2
- Stored Murcko scaffold
- n1c2nc(-c3ccccc3)n(c2nc4ccccc14)-c5ccc6OCOc6c5
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.818 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.647
- 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 · 17513572