Molecule card · MolClass #46404
17387231
17387231: 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
- 17387231Mitochondrial Fusion · compound_name
- MolClass ID
- 46404
- InChIKey
- OHYVTXHDZQMVHR-BZCDASSZSA-N
- Canonical SMILES
- CC4=C(N=C2N(N=Cc1ccccc1Cl)C(=O)CS2)C(=O)N(c3ccccc3)N4(C)
- Standard InChI
- InChI=1S/C21H18ClN5O2S/c1-14-19(20(29)27(25(14)2)16-9-4-3-5-10-16)24-21-26(18(28)13-30-21)23-12-15-8-6-7-11-17(15)22/h3-12H,13H2,1-2H3/b23-12+,24-21+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N2[CH]CSC2=NC3=CNN([CH]3)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 93.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 439.92 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.658
- 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 · 17387231