Molecule card · MolClass #46624
22407079
22407079: 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
- 22407079Mitochondrial Fusion · compound_name
- MolClass ID
- 46624
- InChIKey
- DDFVRBBOCVRZKC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc2nnc1c(cc(cn12)Cl)Cl)N3CCN(CC3)c4ccc(F)cc4
- Standard InChI
- InChI=1S/C18H16Cl2FN5OS/c19-12-9-15(20)17-22-23-18(26(17)10-12)28-11-16(27)25-7-5-24(6-8-25)14-3-1-13(21)2-4-14/h1-4,9-10H,5-8,11H2
- Stored Murcko scaffold
- n1nc2ccccn2c1SC[CH]N3CCN(c4ccccc4)CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 440.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.912
- 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 · 22407079