Molecule card · MolClass #93051

AZM1073

AZM1073: 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: 93051
InChIKey: QESQGTFWEQMCMH-UHFFFAOYSA-N
Canonical SMILES: O=C(CSC3=NC=1CCSC=1C(=O)N3(c2ccccc2))Nc4ccc(cn4)c5ccccc5
Standard InChI: InChI=1S/C25H20N4O2S2/c30-22(28-21-12-11-18(15-26-21)17-7-3-1-4-8-17)16-33-25-27-20-13-14-32-23(20)24(31)29(25)19-9-5-2-6-10-19/h1-12,15H,13-14,16H2,(H,26,28,30)
Stored Murcko scaffold: n1cc(ccc1N[CH]CSC2=NC3=C(SCC3)[CH]N2c4ccccc4)-c5ccccc5

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.585 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.181; 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 · AZM1073