Molecule card · MolClass #52188
4243438
4243438: 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
- 4243438Mitochondrial Fusion · compound_name
- MolClass ID
- 52188
- InChIKey
- VGUQRMAVQQWYIG-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCn4c(CN1CCN(CC1)c2cc(ccc2(C))Cl)nc3c4(C(=O)NC(=O)N3(C))
- Standard InChI
- InChI=1S/C23H31ClN6O2/c1-4-5-6-9-30-19(25-21-20(30)22(31)26-23(32)27(21)3)15-28-10-12-29(13-11-28)18-14-17(24)8-7-16(18)2/h7-8,14H,4-6,9-13,15H2,1-3H3,(H,26,31,32)
- Stored Murcko scaffold
- [N]1[CH]N[CH]c2[nH]c(nc12)CN3CCN(c4ccccc4)CC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 458.985 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.164
- 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 · 4243438