Molecule card · MolClass #92987

AZM1008

AZM1008: 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: 92987
InChIKey: WNVSFFVDMUSXSX-UHFFFAOYSA-N
Canonical SMILES: CN(CC(=O)N(Cc1ccc(cc1)C2CCCCC2)c3ccc(C(=O)O)c(O)c3)S(=O)(=O)c4c(F)c(F)c(F)c(F)c4(F)
Standard InChI: InChI=1S/C29H27F5N2O6S/c1-35(43(41,42)28-26(33)24(31)23(30)25(32)27(28)34)15-22(38)36(19-11-12-20(29(39)40)21(37)13-19)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h7-13,17,37H,2-6,14-15H2,1H3,(H,39,40)
Stored Murcko scaffold: S(NC[CH]N(c1ccccc1)Cc2ccc(cc2)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 626.594 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.915; 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 · AZM1008