Molecule card · MolClass #92601

AZM611

AZM611: 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: 92601
InChIKey: OBMZISABHBNQKD-UHFFFAOYSA-N
Canonical SMILES: OC(=O)COc3ccc(cc3(CN1CCN(CC1)C(=O)c2ccccc2))C(F)(F)F
Standard InChI: InChI=1S/C21H21F3N2O4/c22-21(23,24)17-6-7-18(30-14-19(27)28)16(12-17)13-25-8-10-26(11-9-25)20(29)15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,27,28)
Stored Murcko scaffold: c1ccc(cc1)[CH]N2CCN(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.

4130-2193#24919
AZM124#92145

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 70.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.398 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.144; 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 · AZM611