Molecule card · MolClass #38887

17406886

17406886: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 17406886Mitochondrial Fusion · compound_name
MolClass ID: 38887
InChIKey: YZPMQSMEQXMEHO-FLIBITNWSA-N
Canonical SMILES: CCOC(C)=C1N=C(OC1(=O))c2ccc(cc2)Cl
Standard InChI: InChI=1S/C13H12ClNO3/c1-3-17-8(2)11-13(16)18-12(15-11)9-4-6-10(14)7-5-9/h4-7H,3H2,1-2H3/b11-8-
Stored Murcko scaffold: n1ccoc1-c2ccccc2

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.

3037002#17893
ZINC01495950#23454
22408619#37989
14727846#39123
857399#40858
4246522#52166
4245002#52179
CCCCOc1ccc(cc1)c1oc(=O)c(=COCC)n1#151646
COc1cccc(c1)c1oc(N)c(n1)C#N#154896

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 265.693 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.346; 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 · 17406886