Molecule card · MolClass #12158

3622682

3622682: 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: 12158
InChIKey: JSKKQNQMWGVGEU-DWYGLMCDSA-N
Canonical SMILES: COCC4C(OC(=O)CCC=CCCC(=O)N4(Cc1ccc(cc1)C=NNC(=O)c2ccc(OCCCCCCC(=O)NO)c3ccccc23))c5ccccc5
Standard InChI: InChI=1S/C44H50N4O8/c1-54-31-38-43(34-15-7-6-8-16-34)56-42(51)21-11-3-2-10-20-41(50)48(38)30-33-24-22-32(23-25-33)29-45-46-44(52)37-26-27-39(36-18-13-12-17-35(36)37)55-28-14-5-4-9-19-40(49)47-53/h2-3,6-8,12-13,15-18,22-27,29,38,43,53H,4-5,9-11,14,19-21,28,30-31H2,1H3,(H,46,52)(H,47,49)/b3-2+,45-29+/t38-,43-/m0/s1
Stored Murcko scaffold: N(=Cc1ccc(cc1)CN2[CH]CCC=CCC[CH]OC(c3ccccc3)C2)N[CH]c4cccc5ccccc54

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.

3622466#12118
3622625#12146

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 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 762.891 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.677; 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 · 3622682