Molecule card · MolClass #12228

3636200

3636200: 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: 12228
InChIKey: DYSOUMUGEZPZGO-UUWRZZSWSA-N
Canonical SMILES: ONC(=O)CCCCCNC(=O)OCCCOc1ccc(cc1)C3=NC(CCS(=O)(=O)c2ccccc2)(CO3)C(=O)NCCN4CCOCC4
Standard InChI: InChI=1S/C34H47N5O10S/c40-30(38-43)10-5-2-6-16-36-33(42)48-22-7-21-47-28-13-11-27(12-14-28)31-37-34(26-49-31,15-25-50(44,45)29-8-3-1-4-9-29)32(41)35-17-18-39-19-23-46-24-20-39/h1,3-4,8-9,11-14,43H,2,5-7,10,15-26H2,(H,35,41)(H,36,42)(H,38,40)/t34-/m1/s1
Stored Murcko scaffold: N1=C(OCC1([CH]NCCN2CCOCC2)CCSc3ccccc3)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 24; CDK 2.12 · 2026-08-19
Topological polar surface area: 202.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 717.832 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.073; 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 · 3636200