Molecule card · MolClass #11536

3107400

3107400: 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: 11536
InChIKey: ULBGDYYRRWIGRZ-SVAIQWIVSA-N
Canonical SMILES: C=CCCCC(=O)OC2C(COCc1ccc(cc1)OC)OC(OC)C3OC(=O)CCC=CCCC(=O)OC23
Standard InChI: InChI=1S/C29H38O10/c1-4-5-8-11-23(30)37-26-22(19-35-18-20-14-16-21(33-2)17-15-20)36-29(34-3)28-27(26)38-24(31)12-9-6-7-10-13-25(32)39-28/h4,6-7,14-17,22,26-29H,1,5,8-13,18-19H2,2-3H3/b7-6-/t22-,26-,27+,28-,29+/m1/s1
Stored Murcko scaffold: O1[CH]CCC=CCC[CH]OC2CC(OCC12)COCc3ccccc3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 546.607 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.34; 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 · 3107400