Molecule card · MolClass #92838

AZM858

AZM858: 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: 92838
InChIKey: RVIAYIHTJMJVOV-UHFFFAOYSA-N
Canonical SMILES: CCN(C1CCCCC1)C(=O)c5cnn(c2ccccc2)c5(NS(=O)(=O)c3ccc(cc3)c4cnco4)
Standard InChI: InChI=1S/C27H29N5O4S/c1-2-31(21-9-5-3-6-10-21)27(33)24-17-29-32(22-11-7-4-8-12-22)26(24)30-37(34,35)23-15-13-20(14-16-23)25-18-28-19-36-25/h4,7-8,11-19,21,30H,2-3,5-6,9-10H2,1H3
Stored Murcko scaffold: n1coc(c1)-c2ccc(SNc3c(cnn3-c4ccccc4)[CH][N]C5CCCCC5)cc2

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: 7; 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: 118.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 519.617 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.276; 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 · AZM858