Molecule card · MolClass #92688

AZM704

AZM704: 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: 92688
InChIKey: UBYBLIILTZTSFV-UHFFFAOYSA-N
Canonical SMILES: COc2ccc(CC(=O)NC(NC(=NC#N)Nc1ccccc1(C))C(C)(C)C)cc2(OC)
Standard InChI: InChI=1S/C24H31N5O3/c1-16-9-7-8-10-18(16)27-23(26-15-25)29-22(24(2,3)4)28-21(30)14-17-11-12-19(31-5)20(13-17)32-6/h7-13,22H,14H2,1-6H3,(H,28,30)(H2,26,27,29)
Stored Murcko scaffold: c1ccc(cc1)N[CH]NCN[CH]Cc2ccccc2

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.

1914792#12624

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.536 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.792; 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 · AZM704