Molecule card · MolClass #52140
4250939
4250939: 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
- 4250939Mitochondrial Fusion · compound_name
- MolClass ID
- 52140
- InChIKey
- WMGRMVKKNJXQDA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCC1N=C2c4ccccc4(N=C(N2(C1(=O)))SCc3cccc(c3)Cl))NCc5ccco5
- Standard InChI
- InChI=1S/C25H21ClN4O3S/c26-17-6-3-5-16(13-17)15-34-25-29-20-9-2-1-8-19(20)23-28-21(24(32)30(23)25)10-11-22(31)27-14-18-7-4-12-33-18/h1-9,12-13,21H,10-11,14-15H2,(H,27,31)
- Stored Murcko scaffold
- N=1c2ccccc2C3=NC([CH]N3C1SCc4ccccc4)CC[CH]NCc5occc5
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
- 6
- 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
- 112.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 492.979 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.158
- 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 · 4250939