Molecule card · MolClass #92456

AZM456

AZM456: 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: 92456
InChIKey: NSWICKVFAPQAMB-OAHLLOKOSA-N
Canonical SMILES: [H]C1(O)(CCN(C1)C(=O)c4c2C(=O)N(C)C(=O)N(CC(C)C)c2sc4(Cc3ccccc3C(F)(F)F))
Standard InChI: InChI=1S/C24H26F3N3O4S/c1-13(2)11-30-22-19(20(32)28(3)23(30)34)18(21(33)29-9-8-15(31)12-29)17(35-22)10-14-6-4-5-7-16(14)24(25,26)27/h4-7,13,15,31H,8-12H2,1-3H3/t15-/m1/s1
Stored Murcko scaffold: n1cnc2sc(c([CH]N3CCCC3)c2c1)Cc4ccccc4

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.

AZM301#92304

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 509.543 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.749; 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 · AZM456