Molecule card · MolClass #12387

3622857

3622857: 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: 12387
InChIKey: BCMHDNDXOYFSLE-XIEYBQDHSA-N
Canonical SMILES: C#CCOc1ccc(cc1)C=NNC(=O)c2cccc(c2)OCCCCCCC(=O)NO
Standard InChI: InChI=1S/C24H27N3O5/c1-2-15-31-21-13-11-19(12-14-21)18-25-26-24(29)20-8-7-9-22(17-20)32-16-6-4-3-5-10-23(28)27-30/h1,7-9,11-14,17-18,30H,3-6,10,15-16H2,(H,26,29)(H,27,28)/b25-18+
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
3553145#12086
3553366#12087
3622731#12164

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.491; 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 · 3622857