Molecule card · MolClass #92756

AZM775

AZM775: 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: 92756
InChIKey: WZHKXNSOCOQYQX-FUAFALNISA-N
Canonical SMILES: [H]n1cnc(c1)CC([H])(N)C(=O)NC([H])(Cc2cn([H])c3ccccc23)C(=O)NC([H])(C)C(=O)NC([H])(Cc4cn([H])c5ccccc45)C(=O)NC([H])(Cc6ccccc6)C(=O)NC([H])(CCCCN)C(N)=O
Standard InChI: InChI=1S/C46H56N12O6/c1-27(54-44(62)39(20-29-23-51-35-15-7-5-13-32(29)35)57-43(61)34(48)22-31-25-50-26-53-31)42(60)56-40(21-30-24-52-36-16-8-6-14-33(30)36)46(64)58-38(19-28-11-3-2-4-12-28)45(63)55-37(41(49)59)17-9-10-18-47/h2-8,11-16,23-27,34,37-40,51-52H,9-10,17-22,47-48H2,1H3,(H2,49,59)(H,50,53)(H,54,62)(H,55,63)(H,56,60)(H,57,61)(H,58,64)/t27-,34-,37-,38+,39+,40-/m0/s1
Stored Murcko scaffold: n1c[nH]cc1CC[CH]NC([CH]NC[CH]NC([CH]NCCc2ccccc2)Cc3c[nH]c4ccccc43)Cc5c[nH]c6ccccc65

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: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 11; CDK 2.12 · 2026-08-19
Rotatable bonds: 28; CDK 2.12 · 2026-08-19
Topological polar surface area: 300.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 873.015 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.239; 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 · AZM775