Molecule card · MolClass #92977

AZM998

AZM998: 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: 92977
InChIKey: AHQIVJMZARILIG-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C2CC(=NN2(C(C)=O))c3ccc(cc3)Br
Standard InChI: InChI=1S/C18H17BrN2O/c1-12-3-5-15(6-4-12)18-11-17(20-21(18)13(2)22)14-7-9-16(19)10-8-14/h3-10,18H,11H2,1-2H3
Stored Murcko scaffold: N=1[N]C(c2ccccc2)CC1c3ccccc3

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.

2688-0108#24899
C327-0166#24978
22413709#49895
14736546#51558
RJC 04107#66745
AZM525#92522
COc1ccc(cc1OC)C1CC(N(N=1)C(=O)CCC(O)=O)c1ccc(Cl)cc1#151333

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.245 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.02; 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.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM998