Structure of molecule 12223

Molecule card · MolClass #12223

3636063

3636063: 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
12223
InChIKey
WIAMVBAAGPKIGP-HMIRPBQQSA-N
Canonical SMILES
ONC(=O)CCCCCNC(=O)OCCCOc1ccc(cc1)C4=NC(Cc2ccccc2)(C(=O)NCCN3CCOCC3)C(O4)c5ccccc5
Standard InChI
InChI=1S/C39H49N5O8/c45-34(43-48)15-8-3-9-20-41-38(47)51-26-10-25-50-33-18-16-32(17-19-33)36-42-39(29-30-11-4-1-5-12-30,35(52-36)31-13-6-2-7-14-31)37(46)40-21-22-44-23-27-49-28-24-44/h1-2,4-7,11-14,16-19,35,48H,3,8-10,15,20-29H2,(H,40,46)(H,41,47)(H,43,45)/t35-,39-/m0/s1
Stored Murcko scaffold
N1=C(OC(c2ccccc2)C1([CH]NCCN3CCOCC3)Cc4ccccc4)c5ccccc5

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
23
CDK 2.12 · 2026-08-19
Topological polar surface area
160.05 Ų
CDK 2.12 · 2026-08-19
Molecular weight
715.837 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.547
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 · 3636063