Molecule card · MolClass #92781

AZM800

AZM800: 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: 92781
InChIKey: POPXTQJORVQTRM-UHFFFAOYSA-N
Canonical SMILES: OCC(CO)N2C=Cc1c(cccc1C2(=O))NC(=O)CC45(CC3CC(CC(C3)C4)C5)
Standard InChI: InChI=1S/C24H30N2O4/c27-13-18(14-28)26-5-4-19-20(23(26)30)2-1-3-21(19)25-22(29)12-24-9-15-6-16(10-24)8-17(7-15)11-24/h1-5,15-18,27-28H,6-14H2,(H,25,29)
Stored Murcko scaffold: n1ccc2c(c1)cccc2N[CH]CC34CC5CC(CC(C5)C3)C4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.507 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.717; 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 · AZM800