Molecule card · MolClass #43542
4250998
4250998: 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
- 4250998Mitochondrial Fusion · compound_name
- MolClass ID
- 43542
- InChIKey
- VWXCEHHIUPRJME-UHFFFAOYSA-N
- Canonical SMILES
- COCCN3C=C(C(=O)N1CCN(C)CC1)c4c2ccccc2n(C)c4(C3(=O))
- Standard InChI
- InChI=1S/C21H26N4O3/c1-22-8-10-24(11-9-22)20(26)16-14-25(12-13-28-3)21(27)19-18(16)15-6-4-5-7-17(15)23(19)2/h4-7,14H,8-13H2,1-3H3
- Stored Murcko scaffold
- n1cc([CH]N2CCNCC2)c3c(c1)[nH]c4ccccc43
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.457 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.313
- 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 · 4250998