Molecule card · MolClass #92473

AZM474

AZM474: 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: 92473
InChIKey: XNANHPIYZJMJSP-GYVBGXKYSA-N
Canonical SMILES: [H]C(O)(Cc1ccc(c(c1)C(=O)NCC34(CC2CC(CC(C2)C3)C4))Cl)CN(C)C
Standard InChI: InChI=1S/C23H33ClN2O2/c1-26(2)13-19(27)8-15-3-4-21(24)20(9-15)22(28)25-14-23-10-16-5-17(11-23)7-18(6-16)12-23/h3-4,9,16-19,27H,5-8,10-14H2,1-2H3,(H,25,28)/t16?,17?,18?,19-,23?/m1/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]NCC23CC4CC(CC(C4)C2)C3

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.

1479025#13629
0832-2785#24602
14735056#51595
AZM209#92221
AZM224#92234
AZM231#92241

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.974 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.97; 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 · AZM474