Structure of molecule 12193

Molecule card · MolClass #12193

3622957

3622957: 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
12193
InChIKey
GNQYMRZTFFFTON-JSTDGKOJSA-N
Canonical SMILES
ONC(=O)CCCCCOc1ccc(cc1)C(=O)NN=Cc2cccc(c2)CN3CC(OC(=O)CCC=CCCC3(=O))c4ccccc4
Standard InChI
InChI=1S/C37H42N4O7/c42-34(40-46)16-7-4-10-23-47-32-21-19-31(20-22-32)37(45)39-38-25-28-12-11-13-29(24-28)26-41-27-33(30-14-5-3-6-15-30)48-36(44)18-9-2-1-8-17-35(41)43/h1-3,5-6,11-15,19-22,24-25,33,46H,4,7-10,16-18,23,26-27H2,(H,39,45)(H,40,42)/b2-1+,38-25+/t33-/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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
15
CDK 2.12 · 2026-08-19
Topological polar surface area
146.63 Ų
CDK 2.12 · 2026-08-19
Molecular weight
654.753 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.995
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 · 3622957