Molecule card · MolClass #92962

AZM983

AZM983: 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: 92962
InChIKey: KEMKYEAYSRVURD-SFHVURJKSA-N
Canonical SMILES: [H]C1(CCCN1(C))(CCN3CCCc2cc(ccc23)NC(=N)c4cccs4)
Standard InChI: InChI=1S/C21H28N4S/c1-24-11-3-6-18(24)10-13-25-12-2-5-16-15-17(8-9-19(16)25)23-21(22)20-7-4-14-26-20/h4,7-9,14-15,18H,2-3,5-6,10-13H2,1H3,(H2,22,23)/t18-/m0/s1
Stored Murcko scaffold: s1cccc1[CH]Nc2ccc3c(c2)CCCN3CCC4NCCC4

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.541 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.01; 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 · AZM983