Molecule card · MolClass #11530

1952233

1952233: 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: 11530
InChIKey: JTCIZZJPYZRHEB-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1cc(OC)c2OC(CC(=O)c2(c1))c3ccccc3
Standard InChI: InChI=1S/C18H14O5/c1-21-16-9-12(18(20)22-2)8-13-14(19)10-15(23-17(13)16)11-6-4-3-5-7-11/h3-10H,1-2H3
Stored Murcko scaffold: O1c2ccccc2[CH]C=C1c3ccccc3

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 310.301 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.347; 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 · 1952233