Molecule card · MolClass #92514

AZM517

AZM517: 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: 92514
InChIKey: VHTADBIQRDFSEO-UHFFFAOYSA-N
Canonical SMILES: Cc3c(Oc1ccc(cc1)Cl)c2cc(F)ccc2n3(CC(=O)O)
Standard InChI: InChI=1S/C17H13ClFNO3/c1-10-17(23-13-5-2-11(18)3-6-13)14-8-12(19)4-7-15(14)20(10)9-16(21)22/h2-8H,9H2,1H3,(H,21,22)
Stored Murcko scaffold: O(c1ccccc1)c2c[nH]c3ccccc23

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.

AZM569#92563
AZM590#92581
AZM598#92588

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 333.742 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.686; 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 · AZM517