Molecule card · MolClass #11453

1952082

1952082: 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: 11453
InChIKey: CAUBJNPXLCUTIH-HXUWFJFHSA-N
Canonical SMILES: CN(Cc1ccccc1Br)CC(OC2CCCNC2Br)c3ccccc3
Standard InChI: InChI=1S/C21H20Br2N2O/c1-25(14-17-10-5-6-11-18(17)22)15-20(16-8-3-2-4-9-16)26-19-12-7-13-24-21(19)23/h2-13,20H,14-15H2,1H3/t20-/m1/s1
Stored Murcko scaffold: n1cccc(OC(c2ccccc2)CNCc3ccccc3)c1

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 25.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 476.204 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.152; 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 · 1952082