Molecule card · MolClass #92713

AZM730

AZM730: 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: 92713
InChIKey: KTSGRIPMZQSHQN-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCNc1cc(nc2cc(nn12)c3ccc(F)cc3)c4ccccc4
Standard InChI: InChI=1S/C22H22FN5/c1-27(2)13-12-24-21-14-19(16-6-4-3-5-7-16)25-22-15-20(26-28(21)22)17-8-10-18(23)11-9-17/h3-11,14-15,24H,12-13H2,1-2H3
Stored Murcko scaffold: n1c(ccn2nc(cc12)-c3ccccc3)-c4ccccc4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.443 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.814; 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 · AZM730