Molecule card · MolClass #11484

1952141

1952141: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 11484
InChIKey: OLSISPJXRMMHIT-CQSZACIVSA-N
Canonical SMILES: COc2cc(CN(C)C(C)COCc1ccccc1Br)c(cc2(OC))Br
Standard InChI: InChI=1S/C20H25Br2NO3/c1-14(12-26-13-15-7-5-6-8-17(15)21)23(2)11-16-9-19(24-3)20(25-4)10-18(16)22/h5-10,14H,11-13H2,1-4H3/t14-/m1/s1
Stored Murcko scaffold: O(Cc1ccccc1)CCNCc2ccccc2

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.

1952137#11481
1952139#11482

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 487.225 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.477; 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 · 1952141