Molecule card · MolClass #92886

AZM907

AZM907: 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: 92886
InChIKey: CWPASLOMOQBICF-GFCCVEGCSA-N
Canonical SMILES: [H]C(C)(C(=O)NCCN1CCCC1)c2ccc(cc2)OS(=O)(=O)C(F)(F)F
Standard InChI: InChI=1S/C16H21F3N2O4S/c1-12(15(22)20-8-11-21-9-2-3-10-21)13-4-6-14(7-5-13)25-26(23,24)16(17,18)19/h4-7,12H,2-3,8-11H2,1H3,(H,20,22)/t12-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)C[CH]NCCN2CCCC2

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.411 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.489; 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 · AZM907