Molecule card · MolClass #11558

1951970

1951970: 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: 11558
InChIKey: GVQPZRCYVSSDEE-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc2OC(=O)c3c4cc(O)c(O)cc4(oc3(c2(c1)))
Standard InChI: InChI=1S/C16H10O5/c1-7-2-3-12-9(4-7)15-14(16(19)21-12)8-5-10(17)11(18)6-13(8)20-15/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
1951972#11556
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: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.248 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.769; 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 · 1951970