Molecule card · MolClass #92841

AZM862

AZM862: 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: 92841
InChIKey: QSZCQZXVVCYKLQ-UHFFFAOYSA-N
Canonical SMILES: CC(=O)N5CCN(CCOc1ccc(cc1)C2CCN(CC2)c3ccc4nnc(n4(n3))C(F)(F)F)CC5
Standard InChI: InChI=1S/C25H30F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-7,20H,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.

AZM883#92862

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 517.548 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.381; 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 · AZM862