Molecule card · MolClass #12308

3652228

3652228: 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: 12308
InChIKey: HGAHCYZSDBVUBY-RYWJPUDZSA-N
Canonical SMILES: CC(=O)n5cc(C1CC(OCCCCOC(=O)NCCCCCC(=O)NO)OC(=C1)C(=O)N2CCN(CC2)Cc3ccccc3)c4ccccc45
Standard InChI: InChI=1S/C38H49N5O8/c1-28(44)43-27-32(31-14-7-8-15-33(31)43)30-24-34(37(46)42-20-18-41(19-21-42)26-29-12-4-2-5-13-29)51-36(25-30)49-22-10-11-23-50-38(47)39-17-9-3-6-16-35(45)40-48/h2,4-5,7-8,12-15,24,27,30,36,48H,3,6,9-11,16-23,25-26H2,1H3,(H,39,47)(H,40,45)/t30-,36+/m0/s1
Stored Murcko scaffold: O1C([CH]N2CCN(Cc3ccccc3)CC2)=CC(c4c[nH]c5ccccc54)CC1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 151.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 703.826 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.787; 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 · 3652228