Molecule card · MolClass #92256

AZM248

AZM248: 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: 92256
InChIKey: DTQGUNBOAFMGGB-UHFFFAOYSA-N
Canonical SMILES: [H]n4nc2ccnc(Oc1ccccc1)c2c4(NCc3ccc(cc3)NC(C)=O)
Standard InChI: InChI=1S/C21H19N5O2/c1-14(27)24-16-9-7-15(8-10-16)13-23-20-19-18(25-26-20)11-12-22-21(19)28-17-5-3-2-4-6-17/h2-12H,13H2,1H3,(H,24,27)(H2,23,25,26)
Stored Murcko scaffold: n1ccc2n[nH]c(NCc3ccccc3)c2c1Oc4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 373.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.519; 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 · AZM248