Molecule card · MolClass #11532

1952236

1952236: 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: 11532
InChIKey: GYFXHEMROUOYQU-WVQRXBFSSA-N
Canonical SMILES: CC1Cc3cc(COC(=O)C(Cc2cc(CC(=O)O1)no2)NC(=O)OC(C)(C)C)no3
Standard InChI: InChI=1S/C20H25N3O8/c1-11-5-14-7-13(23-30-14)10-27-18(25)16(21-19(26)29-20(2,3)4)9-15-6-12(22-31-15)8-17(24)28-11/h6-7,11,16H,5,8-10H2,1-4H3,(H,21,26)/t11?,16-/m1/s1
Stored Murcko scaffold: n1oc2cc1CO[CH]CCc3onc(c3)C[CH]OCC2

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.429 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.371; 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 · 1952236