Molecule card · MolClass #92498

AZM501

AZM501: 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: 92498
InChIKey: XUGPSRPVEIUUDA-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc2c(c1)c(c(C)n2(CC(=O)O))c3ccnc4c(C#N)cccc34
Standard InChI: InChI=1S/C22H17N3O2/c1-13-6-7-19-18(10-13)21(14(2)25(19)12-20(26)27)16-8-9-24-22-15(11-23)4-3-5-17(16)22/h3-10H,12H2,1-2H3,(H,26,27)
Stored Murcko scaffold: n1ccc(c2ccccc12)-c3c[nH]c4ccccc43

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.

AZM322#92325
AZM324#92327
AZM337#92339
AZM359#92361
AZM363#92365
AZM395#92397
AZM446#92446
AZM447#92447
AZM478#92477
AZM479#92478
AZM505#92502

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.218; 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 · AZM501