Molecule card · MolClass #92735

AZM753

AZM753: 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: 92735
InChIKey: OQOOOJVROUBAQY-HZPDHXFCSA-N
Canonical SMILES: [H]C3(CCCCC3([H])(C(=O)N1CCN(CC1)c2ncc(C#N)s2))(C(=O)NC4(C#N)(CC4))
Standard InChI: InChI=1S/C20H24N6O2S/c21-11-14-12-23-19(29-14)26-9-7-25(8-10-26)18(28)16-4-2-1-3-15(16)17(27)24-20(13-22)5-6-20/h12,15-16H,1-10H2,(H,24,27)/t15-,16-/m1/s1
Stored Murcko scaffold: n1ccsc1N2CCN([CH]C3CCCCC3[CH]NC4CC4)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.

AZM754#92736
AZM763#92744

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.51 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.036; 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 · AZM753