Molecule card · MolClass #11477

1952133

1952133: 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: 11477
InChIKey: KXGZTFOJWNNZFZ-HSZRJFAPSA-N
Canonical SMILES: COc3cc(CN(C)C(COCc1ccccc1Br)c2ccccc2)c(cc3(OC))Br
Standard InChI: InChI=1S/C25H27Br2NO3/c1-28(15-20-13-24(29-2)25(30-3)14-22(20)27)23(18-9-5-4-6-10-18)17-31-16-19-11-7-8-12-21(19)26/h4-14,23H,15-17H2,1-3H3/t23-/m1/s1
Stored Murcko scaffold: O(Cc1ccccc1)CC(NCc2ccccc2)c3ccccc3

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 549.295 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.426; 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 · 1952133