Molecule card · MolClass #93059

AZM1081

AZM1081: 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: 93059
InChIKey: HQAKVTYZMLDOIM-UHFFFAOYSA-N
Canonical SMILES: COc3cccc(CNc2nc(NC(C)C)nc1ccsc12)c3(OC)
Standard InChI: InChI=1S/C18H22N4O2S/c1-11(2)20-18-21-13-8-9-25-16(13)17(22-18)19-10-12-6-5-7-14(23-3)15(12)24-4/h5-9,11H,10H2,1-4H3,(H2,19,20,21,22)
Stored Murcko scaffold: n1cnc(NCc2ccccc2)c3sccc13

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.

AZM1078#93056
AZM1080#93058

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.46 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.496; 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 · AZM1081