Molecule card · MolClass #11435

1952039

1952039: 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: 11435
InChIKey: KTIVNWOUGQELEW-ZHZKICNJSA-N
Canonical SMILES: CC(C)(C)OC(=O)COC2OC(C1COC(=O)CCC=CCCC(=O)O1)C3OC(C)(C)OC23
Standard InChI: InChI=1S/C23H34O10/c1-22(2,3)31-17(26)13-28-21-20-19(32-23(4,5)33-20)18(30-21)14-12-27-15(24)10-8-6-7-9-11-16(25)29-14/h6-7,14,18-21H,8-13H2,1-5H3/b7-6+/t14-,18?,19-,20-,21-/m0/s1
Stored Murcko scaffold: O1[CH]CCC=CCC[CH]OC(C1)C2OCC3OCOC32

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.511 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.219; 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 · 1952039