Molecule card · MolClass #11584

2019722

2019722: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 11584
InChIKey: XDYNJTINLWNOFF-WENCNXQZSA-N
Canonical SMILES: Cc1cc(ccc1N2C(=O)c3ccc(cc3(C2(=O)))Cl)NC(=O)C4=CC(CC(OCCOCCO)O4)C5COc6ccccc6(C5(=O))
Standard InChI: InChI=1S/C34H29ClN2O9/c1-19-14-22(7-9-27(19)37-33(41)23-8-6-21(35)17-25(23)34(37)42)36-32(40)29-15-20(16-30(46-29)44-13-12-43-11-10-38)26-18-45-28-5-3-2-4-24(28)31(26)39/h2-9,14-15,17-18,20,30,38H,10-13,16H2,1H3,(H,36,40)/t20-,30+/m0/s1
Stored Murcko scaffold: O1C=C([CH]c2ccccc12)C3C=C(OCC3)[CH]Nc4ccc(cc4)-n5cc6ccccc6c5

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 645.056 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.507; 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 · 2019722