Molecule card · MolClass #40354
17516133
17516133: 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
- 17516133Mitochondrial Fusion · compound_name
- MolClass ID
- 40354
- InChIKey
- ILLHHXFCYYULFJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCN1C(N)=C(C(=O)N(C)C1(=O))c4nc(C2CC2)c(C(=O)c3ccc(F)cc3)s4
- Standard InChI
- InChI=1S/C21H21FN4O3S/c1-3-10-26-18(23)14(20(28)25(2)21(26)29)19-24-15(11-4-5-11)17(30-19)16(27)12-6-8-13(22)9-7-12/h6-9,11H,3-5,10,23H2,1-2H3
- Stored Murcko scaffold
- n1cncc(c1)-c2nc(c(s2)[CH]c3ccccc3)C4CC4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.482 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.024
- 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 · 17516133