Molecule card · MolClass #46473
3711651
3711651: 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
- 3711651Mitochondrial Fusion · compound_name
- MolClass ID
- 46473
- InChIKey
- HQYHOYRDQVITOT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc3nnc(CN1CCCCCC1(=O))n3(c2ccccn2))NCC(F)(F)F
- Standard InChI
- InChI=1S/C18H21F3N6O2S/c19-18(20,21)12-23-15(28)11-30-17-25-24-14(27(17)13-6-3-4-8-22-13)10-26-9-5-1-2-7-16(26)29/h3-4,6,8H,1-2,5,7,9-12H2,(H,23,28)
- Stored Murcko scaffold
- n1nc(n(c1)-c2ncccc2)CN3[CH]CCCCC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.46 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.723
- 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 · 3711651