Molecule card · MolClass #11560

1951999

1951999: 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: 11560
InChIKey: KNHFXXMGBQYPAT-IPNFRKERSA-N
Canonical SMILES: CCOC2OC(=CC(c1ccccc1)C2(CCCO[Si](C)(C)C(C)(C)C))C(=O)O
Standard InChI: InChI=1S/C23H36O5Si/c1-7-26-22-18(14-11-15-27-29(5,6)23(2,3)4)19(16-20(28-22)21(24)25)17-12-9-8-10-13-17/h8-10,12-13,16,18-19,22H,7,11,14-15H2,1-6H3,(H,24,25)/t18?,19-,22-/m1/s1
Stored Murcko scaffold: O1C=CC(c2ccccc2)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.

3641950#12251
3643393#12253
3643480#12254
3652197#12301
49640548#30219

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 64.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.615 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.706; 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 · 1951999