Molecule card · MolClass #11578

2019660

2019660: 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: 11578
InChIKey: UXRKJXOKXTWEPM-YADARESESA-N
Canonical SMILES: OCCOCCOC1CC(C=C(O1)C(=O)NCc2ccccc2)c4coc3ccccc34
Standard InChI: InChI=1S/C25H27NO6/c27-10-11-29-12-13-30-24-15-19(21-17-31-22-9-5-4-8-20(21)22)14-23(32-24)25(28)26-16-18-6-2-1-3-7-18/h1-9,14,17,19,24,27H,10-13,15-16H2,(H,26,28)/t19-,24+/m0/s1
Stored Murcko scaffold: o1cc(c2ccccc12)C3C=C(OCC3)[CH]NCc4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.486 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.266; 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 · 2019660