Molecule card · MolClass #11406

1951996

1951996: 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: 11406
InChIKey: FHAWBBZFEDFUMH-IGQACNIASA-N
Canonical SMILES: COC2OC1COC(OC1C3OC(=O)CCC=CCCC(=O)NC23)c4ccccc4
Standard InChI: InChI=1S/C22H27NO7/c1-26-22-18-20(29-17(25)12-8-3-2-7-11-16(24)23-18)19-15(28-22)13-27-21(30-19)14-9-5-4-6-10-14/h2-6,9-10,15,18-22H,7-8,11-13H2,1H3,(H,23,24)/b3-2-/t15-,18-,19-,20-,21?,22+/m1/s1
Stored Murcko scaffold: O1[CH]CCC=CCC[CH]NC2COC3COC(OC3C12)c4ccccc4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.453 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.217; 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 · 1951996