Molecule card · MolClass #50607

17507177

17507177: 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: 17507177Mitochondrial Fusion · compound_name
MolClass ID: 50607
InChIKey: SIOVMEHWMQQJJO-UHFFFAOYSA-N
Canonical SMILES: COc2nc(nc(c2(Cc1ccc(cc1)OC(C)C))Cl)SC
Standard InChI: InChI=1S/C16H19ClN2O2S/c1-10(2)21-12-7-5-11(6-8-12)9-13-14(17)18-16(22-4)19-15(13)20-3/h5-8,10H,9H2,1-4H3
Stored Murcko scaffold: n1cncc(c1)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.

LOPAC 00642#1183
5355-16-8#8001
1526780#17228
22412730#40848
17507684#45357
24801931#45436
24802217#47525
17506022#47620
26719882#47788
4259835#47895
17512811#50449
17512042#50506
S 12164#80677
S 12161#81281

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.854 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.467; 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 · 17507177