Molecule card · MolClass #11455

1952089

1952089: 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: 11455
InChIKey: TWXNTOSCFFDRMS-UHFFFAOYSA-N
Canonical SMILES: CCCCCC#Cc2ccc1ccccc1c2C3C=CCC(CO[Si](C)(C)C(C)(C)C)O3
Standard InChI: InChI=1S/C29H40O2Si/c1-7-8-9-10-11-16-24-21-20-23-15-12-13-18-26(23)28(24)27-19-14-17-25(31-27)22-30-32(5,6)29(2,3)4/h12-15,18-21,25,27H,7-10,17,22H2,1-6H3
Stored Murcko scaffold: O1CCC=CC1c2cccc3ccccc32

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.

1952053#11446
3107844#11447
1952056#11449
1952060#11451

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 18.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.713 g/mol; CDK 2.12 · 2026-08-19
XLogP: 9.19; 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 · 1952089