Molecule card · MolClass #2777

122367-97-9

122367-97-9: 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: 2777
InChIKey: PQBURNFCYKPOGL-UHFFFAOYSA-N
Canonical SMILES: CC2CC1c5cc(cc4c5(c(CC1N(C)C2)cn4(CC3CC3)))Br
Standard InChI: InChI=1S/C20H25BrN2/c1-12-5-16-17-7-15(21)8-19-20(17)14(6-18(16)22(2)9-12)11-23(19)10-13-3-4-13/h7-8,11-13,16,18H,3-6,9-10H2,1-2H3
Stored Murcko scaffold: c1cc2c3c(cn2CC4CC4)CC5NCCCC5c3c1

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.

122367-97-9#7704

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 8.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 373.33 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.681; 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.

Toxicity Benchmark
Dataset #5 · 122367-97-9