Molecule card · MolClass #12079

3552317

3552317: 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

MolClass ID: 12079
InChIKey: IKMRAVBTJQOGAR-VCHYOVAHSA-N
Canonical SMILES: COc2cc(OC)c(C=NNC(=O)c1ccccc1(O))c(c2)OC
Standard InChI: InChI=1S/C17H18N2O5/c1-22-11-8-15(23-2)13(16(9-11)24-3)10-18-19-17(21)12-6-4-5-7-14(12)20/h4-10,20H,1-3H3,(H,19,21)/b18-10+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]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.

1922439#11862
2082285#11985
3551925#12053
3551946#12054
3551950#12055
3551953#12056
3551980#12058
3552033#12059
3552062#12063
3552065#12064
3552091#12065
3552175#12067
3552211#12070
3552215#12071
3552305#12077
3552309#12078
3553145#12086
3553366#12087
3622731#12164
3622837#12178

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.336 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.115; 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.

BetaCell Transdifferentiation
Dataset #11 · 3552317