Molecule card · MolClass #44045
17401841
17401841: 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
- 17401841Mitochondrial Fusion · compound_name
- MolClass ID
- 44045
- InChIKey
- YSEIMMXFCQXESG-UHFFFAOYSA-N
- Canonical SMILES
- N#CC3=C(N)OC=1c4ccccc4(OC(=O)C=1C3(c2ccncc2))
- Standard InChI
- InChI=1S/C18H11N3O3/c19-9-12-14(10-5-7-21-8-6-10)15-16(24-17(12)20)11-3-1-2-4-13(11)23-18(15)22/h1-8,14H,20H2
- Stored Murcko scaffold
- n1ccc(cc1)C2C=COC=3c4ccccc4O[CH]C32
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.
- 4247294#40984
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.68
- 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 · 17401841