Molecule card · MolClass #92314

AZM311

AZM311: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 92314
InChIKey: RGQXJYRGDMABLT-CQSZACIVSA-N
Canonical SMILES: [H]n4nc(C(=O)NCC([H])(O)CN1CCC(CC1)Oc2ccc(c(c2)Cl)Cl)c3ccccc34
Standard InChI: InChI=1S/C22H24Cl2N4O3/c23-18-6-5-16(11-19(18)24)31-15-7-9-28(10-8-15)13-14(29)12-25-22(30)21-17-3-1-2-4-20(17)26-27-21/h1-6,11,14-15,29H,7-10,12-13H2,(H,25,30)(H,26,27)/t14-/m1/s1
Stored Murcko scaffold: n1[nH]c2ccccc2c1[CH]NCCCN3CCC(Oc4ccccc4)CC3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.358 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.595; 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 · AZM311