Molecule card · MolClass #92294

AZM291

AZM291: 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: 92294
InChIKey: QITNIAPXIUPAEO-UHFFFAOYSA-N
Canonical SMILES: CCN(C(=O)Cc1ccc(cc1)S(C)(=O)=O)C5CCN(CCC(c2ccccc2)C3CCN(CC3)Cc4ccccc4)CC5
Standard InChI: InChI=1S/C37H49N3O3S/c1-3-40(37(41)28-30-14-16-35(17-15-30)44(2,42)43)34-20-25-38(26-21-34)27-22-36(32-12-8-5-9-13-32)33-18-23-39(24-19-33)29-31-10-6-4-7-11-31/h4-17,33-34,36H,3,18-29H2,1-2H3
Stored Murcko scaffold: [N]([CH]Cc1ccccc1)C2CCN(CC2)CCC(c3ccccc3)C4CCN(Cc5ccccc5)CC4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 615.871 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.118; 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 · AZM291