Molecule card · MolClass #12133

3622550

3622550: 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: 12133
InChIKey: QHVQUYRAIWSVBN-WYXPUXSVSA-N
Canonical SMILES: COc1cc(ccc1(OCCCCCCC(=O)NO))C(=O)NN=Cc2ccc(cc2)CN4C(=O)CCC=CCCC(=O)OCC4(c3ccccc3)
Standard InChI: InChI=1S/C39H46N4O8/c1-49-35-25-32(22-23-34(35)50-24-12-5-4-9-15-36(44)42-48)39(47)41-40-26-29-18-20-30(21-19-29)27-43-33(31-13-7-6-8-14-31)28-51-38(46)17-11-3-2-10-16-37(43)45/h2-3,6-8,13-14,18-23,25-26,33,48H,4-5,9-12,15-17,24,27-28H2,1H3,(H,41,47)(H,42,44)/b3-2+,40-26+/t33-/m1/s1
Stored Murcko scaffold: N(=Cc1ccc(cc1)CN2[CH]CCC=CCC[CH]OCC2c3ccccc3)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.

3622496#12124
3622546#12132
3622572#12135

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: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 155.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 698.806 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.479; 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 · 3622550