Molecule card · MolClass #92193

AZM180

AZM180: 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: 92193
InChIKey: CBWRUNBHLXXKIT-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1Cl)C(=O)NCCN2CCN(CC2)Cc3ccc(c(c3)Cl)Cl
Standard InChI: InChI=1S/C21H24Cl3N3O2/c1-29-20-5-3-16(13-19(20)24)21(28)25-6-7-26-8-10-27(11-9-26)14-15-2-4-17(22)18(23)12-15/h2-5,12-13H,6-11,14H2,1H3,(H,25,28)
Stored Murcko scaffold: c1ccc(cc1)[CH]NCCN2CCN(Cc3ccccc3)CC2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 456.794 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.414; 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 · AZM180