Molecule card · MolClass #92150

AZM129

AZM129: 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: 92150
InChIKey: PAVCWKDOSVFPAN-UHFFFAOYSA-N
Canonical SMILES: CCN(C(=O)NCc1c(F)cccc1(F))C2CCN(CC2)CCC(c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C30H35F2N3O/c1-2-35(30(36)33-22-27-28(31)14-9-15-29(27)32)25-16-19-34(20-17-25)21-18-26(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-15,25-26H,2,16-22H2,1H3,(H,33,36)
Stored Murcko scaffold: [N]([CH]NCc1ccccc1)C2CCN(CC2)CCC(c3ccccc3)c4ccccc4

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.

AZM112#92136
AZM113#92137
AZM130#92151

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 35.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.616 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.059; 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 · AZM129