Structure of molecule 12128

Molecule card · MolClass #12128

3622506

3622506: 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
12128
InChIKey
MIRNPTQPQBMKPX-RYXGCYQYSA-N
Canonical SMILES
COCC3C(OC(=O)CCC=CCCC(=O)N3(Cc2cccc(C=NNC(=O)c1ccc(OCCCCCCC(=O)NO)c(c1)OC)c2))c4ccccc4
Standard InChI
InChI=1S/C41H50N4O9/c1-51-29-34-40(32-17-8-7-9-18-32)54-39(48)21-12-4-3-11-20-38(47)45(34)28-31-16-14-15-30(25-31)27-42-43-41(49)33-22-23-35(36(26-33)52-2)53-24-13-6-5-10-19-37(46)44-50/h3-4,7-9,14-18,22-23,25-27,34,40,50H,5-6,10-13,19-21,24,28-29H2,1-2H3,(H,43,49)(H,44,46)/b4-3+,42-27+/t34-,40-/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
19
CDK 2.12 · 2026-08-19
Topological polar surface area
165.09 Ų
CDK 2.12 · 2026-08-19
Molecular weight
742.859 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.326
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 · 3622506