Molecule card · MolClass #48753
24816476
24816476: 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
- 24816476Mitochondrial Fusion · compound_name
- MolClass ID
- 48753
- InChIKey
- CTEYMMYQHHCFFF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc2nnc1ccc(nn12)c3ccc(F)cc3)N4CCCC4
- Standard InChI
- InChI=1S/C17H16FN5OS/c18-13-5-3-12(4-6-13)14-7-8-15-19-20-17(23(15)21-14)25-11-16(24)22-9-1-2-10-22/h3-8H,1-2,9-11H2
- Stored Murcko scaffold
- n1nc2ccc(nn2c1SC[CH]N3CCCC3)-c4ccccc4
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
- 88.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.442
- 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 · 24816476