Molecule card · MolClass #93068

AZM1090

AZM1090: 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: 93068
InChIKey: HMCJMBDXHYZRRL-UHFFFAOYSA-N
Canonical SMILES: CNc4nc(C)c(c1nc(ncc1(C#N))Nc2cccc(c2)N3CCNCC3)s4
Standard InChI: InChI=1S/C20H22N8S/c1-13-18(29-20(22-2)25-13)17-14(11-21)12-24-19(27-17)26-15-4-3-5-16(10-15)28-8-6-23-7-9-28/h3-5,10,12,23H,6-9H2,1-2H3,(H,22,25)(H,24,26,27)
Stored Murcko scaffold: n1csc(c1)-c2nc(ncc2)Nc3cccc(c3)N4CCNCC4

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.509 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.547; 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 · AZM1090