Molecule card · MolClass #93077

AZM1099

AZM1099: 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: 93077
InChIKey: SXLXDQIYNZKFOQ-UHFFFAOYSA-N
Canonical SMILES: O=C(CSc1ccccc1)N2CCN(CC2)C(=O)c3ccco3
Standard InChI: InChI=1S/C17H18N2O3S/c20-16(13-23-14-5-2-1-3-6-14)18-8-10-19(11-9-18)17(21)15-7-4-12-22-15/h1-7,12H,8-11,13H2
Stored Murcko scaffold: o1cccc1[CH]N2CCN([CH]CSc3ccccc3)CC2

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.403 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.662; 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 · AZM1099