Molecule card · MolClass #11566

1951967

1951967: 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: 11566
InChIKey: TZYDGLSZWFEOKU-UHFFFAOYSA-N
Canonical SMILES: COc1cc2OC(=O)c3c4cc(CO)cc(OC)c4(oc3(c2(cc1(OC))))
Standard InChI: InChI=1S/C19H16O7/c1-22-13-6-10-12(7-14(13)23-2)25-19(21)16-11-4-9(8-20)5-15(24-3)17(11)26-18(10)16/h4-7,20H,8H2,1-3H3
Stored Murcko scaffold: O1[CH]c2c(oc3ccccc32)-c4ccccc14

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.

479-13-0#5414
1951976#11397
1951965#11445
1951972#11556
1951970#11558
1364812#11559
3076760#12018
46501170#28333

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: 78.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.327 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.997; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1951967