Molecule card · MolClass #11657

2020823

2020823: 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: 11657
InChIKey: XCYGDDBCVDPMJL-KNQAVFIVSA-N
Canonical SMILES: COC(CN(C)C(=O)C1=CC(CC(OCCOCCO)O1)C3C(C)N(C)N(c2ccccc2)C3(=O))OC
Standard InChI: InChI=1S/C26H37N3O8/c1-18-24(26(32)29(28(18)3)20-9-7-6-8-10-20)19-15-21(25(31)27(2)17-23(33-4)34-5)37-22(16-19)36-14-13-35-12-11-30/h6-10,15,19,22-23,30H,11-14,16-17H2,1-5H3/t19-,22+/m1/s1
Stored Murcko scaffold: O1C=CC(C2=CNN([CH]2)c3ccccc3)CC1

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 519.588 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.003; 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 · 2020823