Molecule card · MolClass #11936

2060397

2060397: 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: 11936
InChIKey: VCNDHJFYRZQMHX-KPKJPENVSA-N
Canonical SMILES: COc1ccc2C(=O)C(COc2(c1))=Cc3ccc(OC)c(O)c3
Standard InChI: InChI=1S/C18H16O5/c1-21-13-4-5-14-17(9-13)23-10-12(18(14)20)7-11-3-6-16(22-2)15(19)8-11/h3-9,19H,10H2,1-2H3/b12-7+
Stored Murcko scaffold: O1c2ccccc2[CH]C(=Cc3ccccc3)C1

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.

SAPPANONE A TRIMETHYL ETHER#2103
S 14382#80682
SEW 01542#81320
O=C1C(=Cc2ccc(C(F)(F)F)cc2)COc2ccccc21#150862
O=C1C(=Cc2c(F)cccc2Cl)COc2ccc(F)cc21#151876
Fc1ccc2OCC(=Cc3ccc(Cl)cc3)C(=O)c2c1#154853
COc1ccc2C(=O)C(COc2c1)=Cc1ccc(OC)c(O)c1#156274

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.317 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.612; 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 · 2060397