Molecule card · MolClass #42052
24805442
24805442: 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
- 24805442Mitochondrial Fusion · compound_name
- MolClass ID
- 42052
- InChIKey
- IKRONQPTJBUHJY-SSZFMOIBSA-N
- Canonical SMILES
- CCOC(=O)C3=C(N)N4C(=O)C(=Cc1ccncc1)SC4(=C(C(=O)OCC)C3(c2ccncc2))
- Standard InChI
- InChI=1S/C24H22N4O5S/c1-3-32-23(30)18-17(15-7-11-27-12-8-15)19(24(31)33-4-2)22-28(20(18)25)21(29)16(34-22)13-14-5-9-26-10-6-14/h5-13,17H,3-4,25H2,1-2H3/b16-13-
- Stored Murcko scaffold
- n1ccc(cc1)C=C2SC3=CC(C=CN3[CH]2)c4ccncc4
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 150.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 478.522 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.027
- 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 · 24805442