Molecule card · MolClass #93044

AZM1066

AZM1066: 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: 93044
InChIKey: LUYCLSKIFGYZQS-UHFFFAOYSA-N
Canonical SMILES: CC(C)c1ccc(cc1)Sc2cnc(O)c(c2)C(=O)NCc3ccccc3
Standard InChI: InChI=1S/C22H22N2O2S/c1-15(2)17-8-10-18(11-9-17)27-19-12-20(22(26)24-14-19)21(25)23-13-16-6-4-3-5-7-16/h3-12,14-15H,13H2,1-2H3,(H,23,25)(H,24,26)
Stored Murcko scaffold: n1cc(Sc2ccccc2)cc(c1)[CH]NCc3ccccc3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.665; 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 · AZM1066