Molecule card · MolClass #12086

3553145

3553145: 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: 12086
InChIKey: YAFCKQNBYHPIFX-JJIBRWJFSA-N
Canonical SMILES: CCCCN(CCCC)c1ccc(cc1)C=NNC(=O)c2cccc(c2)C(=O)NO
Standard InChI: InChI=1S/C23H30N4O3/c1-3-5-14-27(15-6-4-2)21-12-10-18(11-13-21)17-24-25-22(28)19-8-7-9-20(16-19)23(29)26-30/h7-13,16-17,30H,3-6,14-15H2,1-2H3,(H,25,28)(H,26,29)/b24-17+
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
3552317#12079
3553366#12087
3622731#12164
3622837#12178

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.51 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.734; 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 · 3553145