Molecule card · MolClass #43154
4244137
4244137: 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
- 4244137Mitochondrial Fusion · compound_name
- MolClass ID
- 43154
- InChIKey
- UZPXAWIVNLGETH-UHFFFAOYSA-N
- Canonical SMILES
- COc4cccc(CNC(=O)C1CCCN(C1)C3=NN2C(=O)C=C(C)N=C2S3)c4
- Standard InChI
- InChI=1S/C20H23N5O3S/c1-13-9-17(26)25-19(22-13)29-20(23-25)24-8-4-6-15(12-24)18(27)21-11-14-5-3-7-16(10-14)28-2/h3,5,7,9-10,15H,4,6,8,11-12H2,1-2H3,(H,21,27)
- Stored Murcko scaffold
- N=1C=C[CH]N2N=C(SC12)N3CCCC([CH]NCc4ccccc4)C3
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.
- 24812887#41847
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
- 111.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.495 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.266
- 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 · 4244137