Structure of molecule 12182

Molecule card · MolClass #12182

3622864

3622864: 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
12182
InChIKey
HVTLINBCXPTESS-SVIKSKKRSA-N
Canonical SMILES
ONC(=O)CCCCCCOc1ccc(cc1)C(=O)NN=Cc2cccc(c2)CN3CC(OC(=O)CCC=CCCC3(=O))c4ccccc4
Standard InChI
InChI=1S/C38H44N4O7/c43-35(41-47)17-8-3-4-11-24-48-33-22-20-32(21-23-33)38(46)40-39-26-29-13-12-14-30(25-29)27-42-28-34(31-15-6-5-7-16-31)49-37(45)19-10-2-1-9-18-36(42)44/h1-2,5-7,12-16,20-23,25-26,34,47H,3-4,8-11,17-19,24,27-28H2,(H,40,46)(H,41,43)/b2-1+,39-26-/t34-/m1/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
16
CDK 2.12 · 2026-08-19
Topological polar surface area
146.63 Ų
CDK 2.12 · 2026-08-19
Molecular weight
668.78 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.564
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 · 3622864