Molecule card · MolClass #11397

1951976

1951976: 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: 11397
InChIKey: DVZCPTMQBWOOPV-UHFFFAOYSA-N
Canonical SMILES: COc4cc(C)cc1c4(oc2c3cc(CO[Si](C)(C)C(C)(C)C)cc(OC)c3(OC(=O)c12))
Standard InChI: InChI=1S/C25H30O6Si/c1-14-9-16-20-23(30-21(16)18(10-14)27-5)17-11-15(13-29-32(7,8)25(2,3)4)12-19(28-6)22(17)31-24(20)26/h9-12H,13H2,1-8H3
Stored Murcko scaffold: O1[CH]c2c(oc3ccccc32)-c4ccccc14

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.

479-13-0#5414
1951965#11445
1951972#11556
1951970#11558
1364812#11559
1951967#11566
3076760#12018
46501170#28333

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.588 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.437; 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 · 1951976