Structure of molecule 12131

Molecule card · MolClass #12131

3622532

3622532: 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
12131
InChIKey
ZSEPKAQWZYWPHS-RVQAQBJMSA-N
Canonical SMILES
COCC3C(OC(=O)CCC=CCCC(=O)N3(Cc2cccc(C=NNC(=O)c1cccc(c1)OCCCCCCC(=O)NO)c2))c4ccccc4
Standard InChI
InChI=1S/C40H48N4O8/c1-50-29-35-39(32-17-7-6-8-18-32)52-38(47)23-11-3-2-10-22-37(46)44(35)28-31-16-13-15-30(25-31)27-41-42-40(48)33-19-14-20-34(26-33)51-24-12-5-4-9-21-36(45)43-49/h2-3,6-8,13-20,25-27,35,39,49H,4-5,9-12,21-24,28-29H2,1H3,(H,42,48)(H,43,45)/b3-2+,41-27+/t35-,39-/m0/s1
Stored Murcko scaffold
N(=Cc1cccc(c1)CN2[CH]CCC=CCC[CH]OC(c3ccccc3)C2)N[CH]c4ccccc4

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
712.833 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.411
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 · 3622532