Molecule card · MolClass #93072

AZM1094

AZM1094: 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: 93072
InChIKey: WUTVMXLIGHTZJC-OAQYLSRUSA-N
Canonical SMILES: [H]n2cc(cc2(C(=O)NC([H])(CO)c1cccc(c1)Cl))c3nc(ncc3(C))Nc4ccc(F)cc4Cl
Standard InChI: InChI=1S/C24H20Cl2FN5O2/c1-13-10-29-24(31-19-6-5-17(27)9-18(19)26)32-22(13)15-8-20(28-11-15)23(34)30-21(12-33)14-3-2-4-16(25)7-14/h2-11,21,28,33H,12H2,1H3,(H,30,34)(H,29,31,32)/t21-/m1/s1
Stored Murcko scaffold: n1ccc(nc1Nc2ccccc2)-c3c[nH]c([CH]NCc4ccccc4)c3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.566; 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 · AZM1094