Molecule card · MolClass #92659

AZM671

AZM671: 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: 92659
InChIKey: GWDLQAAVOQBLDF-IBGZPJMESA-N
Canonical SMILES: [H]C(O)(CNCCN(C)C(=O)CCOCCc1ccccc1)c2ccc(O)c3NC(=O)Sc23
Standard InChI: InChI=1S/C23H29N3O5S/c1-26(20(29)10-14-31-13-9-16-5-3-2-4-6-16)12-11-24-15-19(28)17-7-8-18(27)21-22(17)32-23(30)25-21/h2-8,19,24,27-28H,9-15H2,1H3,(H,25,30)/t19-/m0/s1
Stored Murcko scaffold: [N]([CH]CCOCCc1ccccc1)CCNCCc2cccc3N[CH]Sc32

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.

AZM656#92644
AZM668#92656
AZM798#92779
AZM812#92793
AZM814#92795

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 459.56 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.302; 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 · AZM671