Molecule card · MolClass #52252
3714540
3714540: 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
- 3714540Mitochondrial Fusion · compound_name
- MolClass ID
- 52252
- InChIKey
- IXDJYQQQIXMOAX-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCc2c(csc2(C1))C(=O)Oc3cccc(c3)n4cnnn4
- Standard InChI
- InChI=1S/C17H16N4O2S/c1-11-5-6-14-15(9-24-16(14)7-11)17(22)23-13-4-2-3-12(8-13)21-10-18-19-20-21/h2-4,8-11H,5-7H2,1H3
- Stored Murcko scaffold
- n1ncn(n1)-c2cccc(O[CH]c3csc4c3CCCC4)c2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.746
- 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 · 3714540