Molecule card · MolClass #92447

AZM447

AZM447: 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: 92447
InChIKey: XONPFUGOIKOYNU-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc2c(c1)c(c(C)n2(CC(=O)O))c3ccnc4c(F)cccc34
Standard InChI: InChI=1S/C21H17FN2O2/c1-12-6-7-18-16(10-12)20(13(2)24(18)11-19(25)26)14-8-9-23-21-15(14)4-3-5-17(21)22/h3-10H,11H2,1-2H3,(H,25,26)
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
AZM478#92477
AZM479#92478
AZM501#92498
AZM505#92502

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 55.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.371 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.656; 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 · AZM447