Molecule card · MolClass #93024

AZM1045

AZM1045: 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: 93024
InChIKey: NWUCPBLQECHRFK-QAQDUYKDSA-N
Canonical SMILES: [H]C1(CCC([H])(CC1)CNS(=O)(=O)c2ccc(cc2(OC(F)(F)F))Br)CNc4nc3ccccc3c(n4)N(C)C
Standard InChI: InChI=1S/C25H29BrF3N5O3S/c1-34(2)23-19-5-3-4-6-20(19)32-24(33-23)30-14-16-7-9-17(10-8-16)15-31-38(35,36)22-12-11-18(26)13-21(22)37-25(27,28)29/h3-6,11-13,16-17,31H,7-10,14-15H2,1-2H3,(H,30,32,33)/t16-,17-
Stored Murcko scaffold: n1cc2ccccc2nc1NCC3CCC(CNSc4ccccc4)CC3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 616.495 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.707; 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.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM1045