Molecule card · MolClass #11683

2021068

2021068: 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: 11683
InChIKey: ANONUDOVUWXMDK-NJHZRGNWSA-N
Canonical SMILES: OCc1ccc(cc1)COC2CC(C=C(O2)C(=O)N3CCC(CC3)N4CCCCC4)C5COc6ccccc6(C5(=O))
Standard InChI: InChI=1S/C33H38N2O6/c36-20-23-8-10-24(11-9-23)21-40-31-19-25(28-22-39-29-7-3-2-6-27(29)32(28)37)18-30(41-31)33(38)35-16-12-26(13-17-35)34-14-4-1-5-15-34/h2-3,6-11,18,22,25-26,31,36H,1,4-5,12-17,19-21H2/t25-,31+/m1/s1
Stored Murcko scaffold: O1C=C([CH]c2ccccc12)C3C=C(OC(OCc4ccccc4)C3)[CH]N5CCC(N6CCCCC6)CC5

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 558.666 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.858; 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 · 2021068