Structure of molecule 12130

Molecule card · MolClass #12130

3622524

3622524: 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
12130
InChIKey
UBQJHRMHFOOYKO-NUVKNUJKSA-N
Canonical SMILES
COCC3C(OC(=O)CCC=CCCC(=O)N3(Cc2cccc(C=NNC(=O)c1cccc(c1)OCCCCCC(=O)NO)c2))c4ccccc4
Standard InChI
InChI=1S/C39H46N4O8/c1-49-28-34-38(31-16-6-4-7-17-31)51-37(46)22-10-3-2-9-21-36(45)43(34)27-30-15-12-14-29(24-30)26-40-41-39(47)32-18-13-19-33(25-32)50-23-11-5-8-20-35(44)42-48/h2-4,6-7,12-19,24-26,34,38,48H,5,8-11,20-23,27-28H2,1H3,(H,41,47)(H,42,44)/b3-2+,40-26+/t34-,38-/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
17
CDK 2.12 · 2026-08-19
Topological polar surface area
155.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
698.806 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.842
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 · 3622524