Molecule card · MolClass #51308

17386380

17386380: 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: 17386380Mitochondrial Fusion · compound_name
MolClass ID: 51308
InChIKey: ICSZJWPSCMKODU-SFQUDFHCSA-N
Canonical SMILES: COc1ccc(cc1)C(=O)ON=C(C)c2ccccc2
Standard InChI: InChI=1S/C16H15NO3/c1-12(13-6-4-3-5-7-13)17-20-16(18)14-8-10-15(19-2)11-9-14/h3-11H,1-2H3/b17-12+
Stored Murcko scaffold: N(O[CH]c1ccccc1)=Cc2ccccc2

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.

1917044#17763
17434136#35115
24809309#49380
BTBG 00025#53824
CD 04007#63002
CD 03678#80379
MGH 00233#80557
CD 03679#80900
SPB 07594#81418
CC(C)C(=NOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1#150778
CCCCCc1ccc(cc1)C(=O)ON=Cc1c(Cl)cccc1Cl#154145
CC(=NOC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1#154375

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 47.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 269.296 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.239; 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 · 17386380