Molecule card · MolClass #11679

2020690

2020690: 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: 11679
InChIKey: MUSUWZRVBFCLAH-RLWLMLJZSA-N
Canonical SMILES: OCCOCCOC1CC(C=C(O1)C(=O)N2CCC(CC2)N3CCCCC3)c4ccc5OCOc5(c4)
Standard InChI: InChI=1S/C27H38N2O7/c30-12-13-32-14-15-33-26-18-21(20-4-5-23-24(16-20)35-19-34-23)17-25(36-26)27(31)29-10-6-22(7-11-29)28-8-2-1-3-9-28/h4-5,16-17,21-22,26,30H,1-3,6-15,18-19H2/t21-,26+/m1/s1
Stored Murcko scaffold: O1c2ccc(cc2OC1)C3C=C(OCC3)[CH]N4CCC(N5CCCCC5)CC4

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 502.601 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.267; 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 · 2020690