Molecule card · MolClass #11460

1952113

1952113: 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: 11460
InChIKey: NZAWZYLMAVAIGK-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)[Si](C)(C)OC6CCC4(C)(C(=CC=C3C5CCC(C2(C)(CN(Cc1ccccc1)C(=O)O2))C5(C)(CCC34))C6)
Standard InChI: InChI=1S/C36H53NO3Si/c1-33(2,3)41(7,8)40-27-18-20-34(4)26(22-27)14-15-28-29-16-17-31(35(29,5)21-19-30(28)34)36(6)24-37(32(38)39-36)23-25-12-10-9-11-13-25/h9-15,27,29-31H,16-24H2,1-8H3
Stored Murcko scaffold: O1[CH]N(Cc2ccccc2)CC1C3CCC4C5=CC=C6CCCCC6C5CCC43

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: 4; 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: 38.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 575.898 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.827; 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 · 1952113