Molecule card · MolClass #92316

AZM313

AZM313: 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: 92316
InChIKey: RHDOFWFMSRHNFN-MRXNPFEDSA-N
Canonical SMILES: [H]C(O)(CNS(=O)(=O)c1cccc(C#N)c1)CN2CCC(CC2)Oc3ccc(c(c3)Cl)Cl
Standard InChI: InChI=1S/C21H23Cl2N3O4S/c22-20-5-4-18(11-21(20)23)30-17-6-8-26(9-7-17)14-16(27)13-25-31(28,29)19-3-1-2-15(10-19)12-24/h1-5,10-11,16-17,25,27H,6-9,13-14H2/t16-/m1/s1
Stored Murcko scaffold: O(c1ccccc1)C2CCN(CCCNSc3ccccc3)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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.398 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.289; 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 · AZM313