Molecule card · MolClass #92696

AZM712

AZM712: 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: 92696
InChIKey: PEVWKBRNDRRBCW-SFHVURJKSA-N
Canonical SMILES: [H]C(O)(CNCCSCCCNCCc1cccc(c1Cl)Cl)c2ccc(O)c3NC(=O)Sc23
Standard InChI: InChI=1S/C22H27Cl2N3O3S2/c23-16-4-1-3-14(19(16)24)7-9-25-8-2-11-31-12-10-26-13-18(29)15-5-6-17(28)20-21(15)32-22(30)27-20/h1,3-6,18,25-26,28-29H,2,7-13H2,(H,27,30)/t18-/m0/s1
Stored Murcko scaffold: S1[CH]Nc2cccc(c12)CCNCCSCCCNCCc3ccccc3

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.

AZM684#92670
AZM705#92689
AZM707#92691
AZM710#92694
AZM721#92705

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 144.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 516.507 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.207; 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 · AZM712