Molecule card · MolClass #38756
17415037
17415037: 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
- 17415037Mitochondrial Fusion · compound_name
- MolClass ID
- 38756
- InChIKey
- JQSJRYIIMMVOBB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc2ncn(c2(cc1(C)))c5ncnc3c5(c(cs3)c4ccccc4)
- Standard InChI
- InChI=1S/C21H16N4S/c1-13-8-17-18(9-14(13)2)25(12-24-17)20-19-16(15-6-4-3-5-7-15)10-26-21(19)23-11-22-20/h3-12H,1-2H3
- Stored Murcko scaffold
- n1cnc(c2c1scc2-c3ccccc3)-n4cnc5ccccc54
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.
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
- 71.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.218
- 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 · 17415037