Molecule card · MolClass #11556

1951972

1951972: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 11556
InChIKey: CFOVRQXUKZUZSX-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2c(c1)OC(=O)c3c4cc(O)c(O)cc4(oc23)
Standard InChI: InChI=1S/C16H10O6/c1-20-7-2-3-8-12(4-7)22-16(19)14-9-5-10(17)11(18)6-13(9)21-15(8)14/h2-6,17-18H,1H3
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
1951970#11558
1364812#11559
1951967#11566
3076760#12018
46501170#28333

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 298.248 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.514; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1951972