Molecule card · MolClass #92926

AZM947

AZM947: 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: 92926
InChIKey: IFSDAJWBUCMOAH-HNNXBMFYSA-N
Canonical SMILES: [H]n2cnc1c(ncnc12)NC([H])(CC)C4=Nc5cccc(F)c5(C(=O)N4(c3ccccc3))
Standard InChI: InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
Stored Murcko scaffold: n1cnc(NCC2=Nc3ccccc3[CH]N2c4ccccc4)c5nc[nH]c15

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.424 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.274; 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 · AZM947