Molecule card · MolClass #92711

AZM728

AZM728: 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: 92711
InChIKey: GVJALQHQZPOADA-DEOSSOPVSA-N
Canonical SMILES: [H]C(O)(CNCCc2cccc(CNCCCc1ccccc1)c2)c3ccc(O)c4NC(=O)Sc34
Standard InChI: InChI=1S/C27H31N3O3S/c31-23-12-11-22(26-25(23)30-27(33)34-26)24(32)18-29-15-13-20-8-4-9-21(16-20)17-28-14-5-10-19-6-2-1-3-7-19/h1-4,6-9,11-12,16,24,28-29,31-32H,5,10,13-15,17-18H2,(H,30,33)/t24-/m0/s1
Stored Murcko scaffold: S1[CH]Nc2cccc(c12)CCNCCc3cccc(c3)CNCCCc4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 477.62 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.758; 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 · AZM728