Molecule card · MolClass #11777

3215216

3215216: 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: 11777
InChIKey: XCCWDQMCNYJXRH-DEDYPNTBSA-N
Canonical SMILES: COC(=O)CCCCCCC(=O)NN=CCCCC1OCC(C)(C)CO1
Standard InChI: InChI=1S/C19H34N2O5/c1-19(2)14-25-18(26-15-19)12-8-9-13-20-21-16(22)10-6-4-5-7-11-17(23)24-3/h13,18H,4-12,14-15H2,1-3H3,(H,21,22)/b20-13+
Stored Murcko scaffold: O1COCCC1

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.

NOCAS_M120#4974
505-22-6#6228

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.618; 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 · 3215216