Molecule card · MolClass #92743

AZM762

AZM762: 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: 92743
InChIKey: VISHRZZLGOYWIV-UHFFFAOYSA-N
Canonical SMILES: CC(C(=O)OC1CC[N+](C)(C)CC1)(c2ccccc2)N3CCC(F)(F)CC3
Standard InChI: InChI=1S/C21H31F2N2O2/c1-20(17-7-5-4-6-8-17,24-13-11-21(22,23)12-14-24)19(26)27-18-9-15-25(2,3)16-10-18/h4-8,18H,9-16H2,1-3H3/q+1
Stored Murcko scaffold: O([CH]C(c1ccccc1)N2CCCCC2)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: 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: 381.481 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.447; 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 · AZM762