Molecule card · MolClass #92685

AZM701

AZM701: 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: 92685
InChIKey: DVRRHBYHAIRKEY-OAQYLSRUSA-N
Canonical SMILES: CC(C(=O)OC1CC[N+](C)(C)CC1)(c2ccccc2)C3CCCC3
Standard InChI: InChI=1S/C21H32NO2/c1-21(18-11-7-8-12-18,17-9-5-4-6-10-17)20(23)24-19-13-15-22(2,3)16-14-19/h4-6,9-10,18-19H,7-8,11-16H2,1-3H3/q+1/t21-/m1/s1
Stored Murcko scaffold: O([CH]C(c1ccccc1)C2CCCC2)C3CC[NH2+]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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.485 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.774; 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 · AZM701