Molecule card · MolClass #40465
17510809
17510809: 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
- 17510809Mitochondrial Fusion · compound_name
- MolClass ID
- 40465
- InChIKey
- YHCBPHDPOFBMDV-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cccc(C)c4(Nc2c(nc1ncccn12)c3ccsc3)
- Standard InChI
- InChI=1S/C18H16N4S/c1-12-5-3-6-13(2)15(12)20-17-16(14-7-10-23-11-14)21-18-19-8-4-9-22(17)18/h3-11,20H,1-2H3
- Stored Murcko scaffold
- n1cccn2c1nc(-c3cscc3)c2Nc4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.307
- 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 · 17510809