Molecule card · MolClass #11905

2060078

2060078: 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: 11905
InChIKey: GBVCHRDRVDOMQV-RTWAWAEBSA-N
Canonical SMILES: COc2cc3OCC1Oc4c(CC=C(C)C)c(O)ccc4(C(=O)C1c3(cc2(OC)))
Standard InChI: InChI=1S/C23H24O6/c1-12(2)5-6-13-16(24)8-7-14-22(25)21-15-9-18(26-3)19(27-4)10-17(15)28-11-20(21)29-23(13)14/h5,7-10,20-21,24H,6,11H2,1-4H3/t20-,21+/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
2060163#11920
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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.434 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.824; 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 · 2060078