Molecule card · MolClass #11870

2020900

2020900: 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: 11870
InChIKey: ULZRUAAXEZHMHN-IRLDBZIGSA-N
Canonical SMILES: C=CCOC(=O)C2=CC(CC(OCc1ccc(CO)cc1)O2)c3ccccc3
Standard InChI: InChI=1S/C23H24O5/c1-2-12-26-23(25)21-13-20(19-6-4-3-5-7-19)14-22(28-21)27-16-18-10-8-17(15-24)9-11-18/h2-11,13,20,22,24H,1,12,14-16H2/t20-,22+/m1/s1
Stored Murcko scaffold: O1C=CC(c2ccccc2)CC1OCc3ccccc3

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.

3652076#12286
3652082#12289

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.028; 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 · 2020900