Molecule card · MolClass #42200
17510953
17510953: 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
- 17510953Mitochondrial Fusion · compound_name
- MolClass ID
- 42200
- InChIKey
- XFZNYAKDOQPNTN-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)OC(=O)c3nc4NC(C)=C(C(=O)Nc1ccc(C)cc1(C))C(c2cccc(c2)Cl)n4(n3)
- Standard InChI
- InChI=1S/C25H26ClN5O3/c1-13(2)34-24(33)22-29-25-27-16(5)20(23(32)28-19-10-9-14(3)11-15(19)4)21(31(25)30-22)17-7-6-8-18(26)12-17/h6-13,21H,1-5H3,(H,28,32)(H,27,29,30)
- Stored Murcko scaffold
- n1cnn2c1NC=C([CH]Nc3ccccc3)C2c4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 479.96 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.961
- 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 · 17510953