Molecule card · MolClass #43024
17388441
17388441: 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
- 17388441Mitochondrial Fusion · compound_name
- MolClass ID
- 43024
- InChIKey
- VZQCYMBWOKZKBF-UHFFFAOYSA-N
- Canonical SMILES
- NC2=C(C(=O)CN2(Cc1ccc(cc1)Cl))c3nc(cs3)c4ccc(F)cc4
- Standard InChI
- InChI=1S/C20H15ClFN3OS/c21-14-5-1-12(2-6-14)9-25-10-17(26)18(19(25)23)20-24-16(11-27-20)13-3-7-15(22)8-4-13/h1-8,11H,9-10,23H2
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)C3=CN(C[CH]3)Cc4ccccc4
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
- 4
- 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
- 87.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.871 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.829
- 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 · 17388441