Molecule card · MolClass #52175

4244884

4244884: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 4244884Mitochondrial Fusion · compound_name
MolClass ID: 52175
InChIKey: YPCNWPJSHMBZDB-ICFOKQHNSA-N
Canonical SMILES: CCOC(=O)c2cccc3C(=NO)c1ccccc1c23
Standard InChI: InChI=1S/C16H13NO3/c1-2-20-16(18)13-9-5-8-12-14(13)10-6-3-4-7-11(10)15(12)17-19/h3-9,19H,2H2,1H3/b17-15-
Stored Murcko scaffold: c1ccc-2c(c1)[CH]c3ccccc32

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.

TILORONE#2137
486-25-9#2462
3096-52-4#7762
42135-22-8#8181
746-53-2#8286
129-79-3#8579
31551-45-8#8599
2068324#17217
24827574#32717
49665264#33037
47194552#33622
24834076#48954
14727976#51799
JFD 01192#80482
RJC 01781#80632
JFD 01196#81015
RJC 00507#81180
RJC 01747#81189
Oc1ccc2c3ccccc3C(=O)c2c1#152068
Nc1cccc2c3ccccc3C(=O)c12#154336

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 267.28 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.096; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 4244884