Molecule card · MolClass #47445
24793806
24793806: 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
- 24793806Mitochondrial Fusion · compound_name
- MolClass ID
- 47445
- InChIKey
- VCSMPKCNIBBOKA-UHFFFAOYSA-N
- Canonical SMILES
- CCOCCc2nnc(NC(=O)Cc1c(F)cccc1Cl)s2
- Standard InChI
- InChI=1S/C14H15ClFN3O2S/c1-2-21-7-6-13-18-19-14(22-13)17-12(20)8-9-10(15)4-3-5-11(9)16/h3-5H,2,6-8H2,1H3,(H,17,19,20)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]Cc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.806 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.161
- 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 · 24793806