Molecule card · MolClass #11920

2060163

2060163: 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: 11920
InChIKey: PYRZRPSTTNKOCS-MSOLQXFVSA-N
Canonical SMILES: COc3ccc4C(=O)C2C(COc1cc(OC)c(cc12)OC)Oc4(c3)
Standard InChI: InChI=1S/C19H18O6/c1-21-10-4-5-11-14(6-10)25-17-9-24-13-8-16(23-3)15(22-2)7-12(13)18(17)19(11)20/h4-8,17-18H,9H2,1-3H3/t17-,18+/m1/s1
Stored Murcko scaffold: O1c2ccccc2C3[CH]c4ccccc4OC3C1

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.

ROTENONIC ACID, METHYL ETHER#2067
12a-HYDROXY-9-DEMETHYLMUNDUSERONE-8-CARBOXYLIC ACID#2175
2060078#11905
COc1cc2c(cc1OC)C1C(=O)c3ccc(O)c(CC=C(C)C)c3OC1CO2#155592
COc1ccc2c(c1)OC1COc3cc(OC)c(OC)cc3C1C2=O#155599
COc1cc2c(cc1OC)C1C(=O)c3ccc(OC)c(CC=C(C)C)c3OC1CO2#155644

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.343 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.374; 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 · 2060163