Molecule card · MolClass #92971

AZM992

AZM992: 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: 92971
InChIKey: XOLNOXKBNUFEQH-XNTDXEJSSA-N
Canonical SMILES: CCc4nc1cc(O)ccc1c(Oc2ccc(C=CC(=O)O)cc2)c4(c3ccccc3)
Standard InChI: InChI=1S/C26H21NO4/c1-2-22-25(18-6-4-3-5-7-18)26(21-14-11-19(28)16-23(21)27-22)31-20-12-8-17(9-13-20)10-15-24(29)30/h3-16,28H,2H2,1H3,(H,29,30)/b15-10+
Stored Murcko scaffold: n1cc(-c2ccccc2)c(Oc3ccccc3)c4ccccc14

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.595; 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 · AZM992