Molecule card · MolClass #11394

1951969

1951969: 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: 11394
InChIKey: GUMQRIDZVNVJOS-MAHYXTOZSA-N
Canonical SMILES: C#CC(CNCc1ccccc1)OC2C=CC(OC(C)=O)C(COC(C)=O)O2
Standard InChI: InChI=1S/C21H25NO6/c1-4-18(13-22-12-17-8-6-5-7-9-17)27-21-11-10-19(26-16(3)24)20(28-21)14-25-15(2)23/h1,5-11,18-22H,12-14H2,2-3H3/t18?,19-,20?,21-/m0/s1
Stored Murcko scaffold: O1CCC=CC1OCCNCc2ccccc2

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.845; 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 · 1951969