Structure of molecule 12224

Molecule card · MolClass #12224

3636107

3636107: 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
12224
InChIKey
OATWYONFWZDXFC-VAVYLYDRSA-N
Canonical SMILES
C=CCC2(N=C(OC2(c1ccccc1))c3ccc(cc3)OCCCOC(=O)NCCCCCC(=O)NO)(C(N)=O)
Standard InChI
InChI=1S/C29H36N4O7/c1-2-17-29(27(30)35)25(21-10-5-3-6-11-21)40-26(32-29)22-13-15-23(16-14-22)38-19-9-20-39-28(36)31-18-8-4-7-12-24(34)33-37/h2-3,5-6,10-11,13-16,25,37H,1,4,7-9,12,17-20H2,(H2,30,35)(H,31,36)(H,33,34)/t25-,29-/m1/s1
Stored Murcko scaffold
N1=C(OC(c2ccccc2)C1)c3ccccc3

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
19
CDK 2.12 · 2026-08-19
Topological polar surface area
161.57 Ų
CDK 2.12 · 2026-08-19
Molecular weight
552.62 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.869
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 · 3636107