Molecule card · MolClass #92423

AZM422

AZM422: 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: 92423
InChIKey: WCCAEYPMNBWANP-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1N3C=Nc2ccc(cc2C3(=O))N4CCN(C)CC4)NC(=O)c5cncs5
Standard InChI: InChI=1S/C24H24N6O2S/c1-16-3-4-17(27-23(31)22-13-25-15-33-22)11-21(16)30-14-26-20-6-5-18(12-19(20)24(30)32)29-9-7-28(2)8-10-29/h3-6,11-15H,7-10H2,1-2H3,(H,27,31)
Stored Murcko scaffold: n1csc(c1)[CH]Nc2cccc(c2)N3C=Nc4ccc(cc4[CH]3)N5CCNCC5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.553 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.779; 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 · AZM422