Molecule card · MolClass #40064
3714224
3714224: 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
- 3714224Mitochondrial Fusion · compound_name
- MolClass ID
- 40064
- InChIKey
- JOOXXDORGNBPPM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)n4c(C)cc(C(=O)CSC3=NN2C(=O)C(=NN=C2S3)C(C)(C)C)c4(C)
- Standard InChI
- InChI=1S/C23H25N5O3S2/c1-13-11-17(14(2)27(13)15-7-9-16(31-6)10-8-15)18(29)12-32-22-26-28-20(30)19(23(3,4)5)24-25-21(28)33-22/h7-11H,12H2,1-6H3
- Stored Murcko scaffold
- N=1N=C2SC(=NN2[CH]C1)SC[CH]c3ccn(c3)-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.
- 14744322#39376
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 483.609 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.514
- 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 · 3714224