Molecule card · MolClass #11442

1952049

1952049: 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: 11442
InChIKey: SJHNQGHUHAZMTG-GPANFISMSA-N
Canonical SMILES: CC(=O)OC2C=COC(COC(=O)Oc1ccccc1[N+](=O)[O-])C2(OC(C)=O)
Standard InChI: InChI=1S/C17H17NO10/c1-10(19)26-14-7-8-24-15(16(14)27-11(2)20)9-25-17(21)28-13-6-4-3-5-12(13)18(22)23/h3-8,14-16H,9H2,1-2H3/t14?,15?,16-/m0/s1
Stored Murcko scaffold: O([CH]OCC1OC=CCC1)c2ccccc2

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.318 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.498; 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 · 1952049