Molecule card · MolClass #92862

AZM883

AZM883: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 92862
InChIKey: LQCQUWQQYUOHAJ-UHFFFAOYSA-N
Canonical SMILES: CC(=O)N5CCN(CCOc1ccc(cc1)C2(O)(CCN(CC2)c3ccc4nnc(n4(n3))C(F)(F)F))CC5
Standard InChI: InChI=1S/C25H30F3N7O3/c1-18(36)33-14-12-32(13-15-33)16-17-38-20-4-2-19(3-5-20)24(37)8-10-34(11-9-24)22-7-6-21-29-30-23(25(26,27)28)35(21)31-22/h2-7,37H,8-17H2,1H3
Stored Murcko scaffold: n1nc2ccc(nn2c1)N3CCC(c4ccc(OCCN5CC[N]CC5)cc4)CC3

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.

AZM862#92841

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 533.547 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.434; 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 · AZM883