Structure of molecule 12234

Molecule card · MolClass #12234

3636256

3636256: 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
12234
InChIKey
YVOVYDZAEXXLJR-PDGFCRNHSA-N
Canonical SMILES
ONC(=O)CCCCCNC(=O)OCCCOc1ccc(cc1)C5=NC3(Cc4ccccc4(CN(C(=O)c2ccccc2)C3(=O)))C(O5)c6ccccc6
Standard InChI
InChI=1S/C41H42N4O8/c46-35(44-50)19-8-3-11-24-42-40(49)52-26-12-25-51-34-22-20-30(21-23-34)37-43-41(36(53-37)29-13-4-1-5-14-29)27-32-17-9-10-18-33(32)28-45(39(41)48)38(47)31-15-6-2-7-16-31/h1-2,4-7,9-10,13-18,20-23,36,50H,3,8,11-12,19,24-28H2,(H,42,49)(H,44,46)/t36-,41-/m1/s1
Stored Murcko scaffold
N1=C(OC(c2ccccc2)C13[CH]N([CH]c4ccccc4)Cc5ccccc5C3)c6ccccc6

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
18
CDK 2.12 · 2026-08-19
Topological polar surface area
155.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
718.796 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.999
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 · 3636256