Molecule card · MolClass #11506

1952194

1952194: 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: 11506
InChIKey: RREPQRMUMWMGCJ-LKOMHFJYSA-N
Canonical SMILES: O=C(NCc1ccccc1)OCC3OC=CC2OC(=O)OC23
Standard InChI: InChI=1S/C15H15NO6/c17-14(16-8-10-4-2-1-3-5-10)20-9-12-13-11(6-7-19-12)21-15(18)22-13/h1-7,11-13H,8-9H2,(H,16,17)/t11-,12?,13-/m1/s1
Stored Murcko scaffold: O([CH]NCc1ccccc1)CC2OC=CC3O[CH]OC32

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 305.283 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.637; 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 · 1952194