Molecule card · MolClass #47536
4247911
4247911: 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
- 4247911Mitochondrial Fusion · compound_name
- MolClass ID
- 47536
- InChIKey
- XRPNCQQSJLIBMY-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)C1(CCN(CC1)C(=O)C2=CC=CN3C(=O)c4cc(ccc4(N=C23))Cl)N5CCCCC5
- Standard InChI
- InChI=1S/C24H26ClN5O3/c25-16-6-7-19-18(15-16)22(32)30-12-4-5-17(20(30)27-19)21(31)28-13-8-24(9-14-28,23(26)33)29-10-2-1-3-11-29/h4-7,12,15H,1-3,8-11,13-14H2,(H2,26,33)
- Stored Murcko scaffold
- N=1c2ccccc2[CH]N3C=CC=C([CH]N4CCC(N5CCCCC5)CC4)C13
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 467.949 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.006
- 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 · 4247911