Molecule card · MolClass #11436

1952040

1952040: 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: 11436
InChIKey: MGODSSKSZWAIFD-UHFFFAOYSA-N
Canonical SMILES: CC(=O)C2CCC3C4=CC=C1CC(CCC1(C)C4(CCC23(C)))O[Si](C)(C)C(C)(C)C
Standard InChI: InChI=1S/C27H44O2Si/c1-18(28)22-11-12-23-21-10-9-19-17-20(29-30(7,8)25(2,3)4)13-15-26(19,5)24(21)14-16-27(22,23)6/h9-10,20,22-24H,11-17H2,1-8H3
Stored Murcko scaffold: C=1C=C2C(CCC3CCCC23)C4C1CCCC4

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.

2120750#11901
HMDB00878#24258
CC(C)C(C)C=CC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC21C#155586
CC(=O)OC1CCC2(C)C(=CC=C3C2CCC2(C)C3CCC2C(C)C=CC(C)C(C)C)C1(C)C#155587

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.723 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.015; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1952040