Molecule card · MolClass #11466

1952120

1952120: 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: 11466
InChIKey: KEUQWFPQWMXCQA-CHWSQXEVSA-N
Canonical SMILES: OC2CCCCC2(NCc1ccccc1Br)
Standard InChI: InChI=1S/C13H18BrNO/c14-11-6-2-1-5-10(11)9-15-12-7-3-4-8-13(12)16/h1-2,5-6,12-13,15-16H,3-4,7-9H2/t12-,13-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CNC2CCCCC2

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.

Ambroxol hydrochloride#1648
Cl.Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1#155359
CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1.Cl#155896

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 284.192 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.997; 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 · 1952120