Molecule card · MolClass #38387
3711559
3711559: 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
- 3711559Mitochondrial Fusion · compound_name
- MolClass ID
- 38387
- InChIKey
- SMXDYHNHMSPPHN-UHFFFAOYSA-N
- Canonical SMILES
- CC(OC(=O)c3cc2c1ccccc1n(C)c2s3)C(=O)NC5=C(C)N(C)N(c4ccccc4)C5(=O)
- Standard InChI
- InChI=1S/C26H24N4O4S/c1-15-22(24(32)30(29(15)4)17-10-6-5-7-11-17)27-23(31)16(2)34-26(33)21-14-19-18-12-8-9-13-20(18)28(3)25(19)35-21/h5-14,16H,1-4H3,(H,27,31)
- Stored Murcko scaffold
- O([CH]c1sc2[nH]c3ccccc3c2c1)C[CH]NC4=CNN([CH]4)c5ccccc5
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.
- 3713510#39590
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 488.56 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.06
- 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 · 3711559