Molecule card · MolClass #40820
4255071
4255071: 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
- 4255071Mitochondrial Fusion · compound_name
- MolClass ID
- 40820
- InChIKey
- NLMOFRMJBLFWOB-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CSc1nc(c2CN(C)C(C)(C)Cc2(c1(C#N)))N3CCOCC3
- Standard InChI
- InChI=1S/C19H26N4O3S/c1-19(2)9-13-14(10-20)18(27-12-16(24)25-4)21-17(15(13)11-22(19)3)23-5-7-26-8-6-23/h5-9,11-12H2,1-4H3
- Stored Murcko scaffold
- n1ccc2c(c1N3CCOCC3)CNCC2
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.
- 14729596#29214
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 103.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.502 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.893
- 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 · 4255071