Molecule card · MolClass #12064

3552065

3552065: 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: 12064
InChIKey: UGCRFPWHYFJEQK-HAVVHWLPSA-N
Canonical SMILES: CCCCN(CCCC)c1ccc(cc1)C=NNC(=O)c2ccccc2(O)
Standard InChI: InChI=1S/C22H29N3O2/c1-3-5-15-25(16-6-4-2)19-13-11-18(12-14-19)17-23-24-22(27)20-9-7-8-10-21(20)26/h7-14,17,26H,3-6,15-16H2,1-2H3,(H,24,27)/b23-17+
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
3552091#12065
3552175#12067
3552211#12070
3552215#12071
3552305#12077
3552309#12078
3552317#12079
3553145#12086
3553366#12087
3622731#12164
3622837#12178

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.485 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.279; 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 · 3552065