Molecule card · MolClass #93036

AZM1058

AZM1058: 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: 93036
InChIKey: ARJKMWXLIHZLQZ-UHFFFAOYSA-N
Canonical SMILES: CC3(CCCC1=CC(=O)OC=2NC(=O)NC(=O)C1=2)(CC3)
Standard InChI: InChI=1S/C14H16N2O4/c1-14(5-6-14)4-2-3-8-7-9(17)20-12-10(8)11(18)15-13(19)16-12/h7H,2-6H2,1H3,(H2,15,16,18,19)
Stored Murcko scaffold: O1[CH]C=C(C=2[CH]N[CH]NC12)CCCC3CC3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 276.288 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.624; 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 · AZM1058