Molecule card · MolClass #11800

3215599

3215599: 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: 11800
InChIKey: TUDMPUMHSNEXAA-UHFFFAOYSA-N
Canonical SMILES: COCC1CC(OC(O1)c2ccc(cc2)NC(=O)CCCCCCC(=O)NO)c3ccccc3
Standard InChI: InChI=1S/C26H34N2O6/c1-32-18-22-17-23(19-9-5-4-6-10-19)34-26(33-22)20-13-15-21(16-14-20)27-24(29)11-7-2-3-8-12-25(30)28-31/h4-6,9-10,13-16,22-23,26,31H,2-3,7-8,11-12,17-18H2,1H3,(H,27,29)(H,28,30)
Stored Murcko scaffold: O1CCC(OC1c2ccccc2)c3ccccc3

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.

3215593#11791
3634671#12204
3635101#12213
3652551#12356
3652599#12370

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.559 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.61; 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 · 3215599