Molecule card · MolClass #92961

AZM982

AZM982: 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: 92961
InChIKey: OPXIRFWNLBDKQB-UHFFFAOYSA-N
Canonical SMILES: CCN(Cc1cc(ccc1c2cc(ccc2(OC))CC(=O)O)C(F)(F)F)C(=O)NCc3ccccc3
Standard InChI: InChI=1S/C27H27F3N2O4/c1-3-32(26(35)31-16-18-7-5-4-6-8-18)17-20-15-21(27(28,29)30)10-11-22(20)23-13-19(14-25(33)34)9-12-24(23)36-2/h4-13,15H,3,14,16-17H2,1-2H3,(H,31,35)(H,33,34)
Stored Murcko scaffold: [N]([CH]NCc1ccccc1)Cc2ccccc2-c3ccccc3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.511 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.542; 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 · AZM982