Molecule card · MolClass #92745

AZM764

AZM764: 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: 92745
InChIKey: QEBAODYBLVOGEJ-UHFFFAOYSA-N
Canonical SMILES: CN(C)C(C)(C(=O)OC1CC[N+](C)(C)CC1)c2ccccc2
Standard InChI: InChI=1S/C18H29N2O2/c1-18(19(2)3,15-9-7-6-8-10-15)17(21)22-16-11-13-20(4,5)14-12-16/h6-10,16H,11-14H2,1-5H3/q+1
Stored Murcko scaffold: O([CH]Cc1ccccc1)C2CC[NH2+]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: 3; 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: 29.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 305.436 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.06; 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 · AZM764