Molecule card · MolClass #92998

AZM1019

AZM1019: 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: 92998
InChIKey: VHEFCIONPXNYGE-UHFFFAOYSA-N
Canonical SMILES: O=C5COC1(CCN(CC1)S(=O)(=O)c2ccc(cc2)c3ccc4cnccc4(c3))CN5C6CC6
Standard InChI: InChI=1S/C26H27N3O4S/c30-25-17-33-26(18-29(25)23-5-6-23)10-13-28(14-11-26)34(31,32)24-7-3-19(4-8-24)20-1-2-22-16-27-12-9-21(22)15-20/h1-4,7-9,12,15-16,23H,5-6,10-11,13-14,17-18H2
Stored Murcko scaffold: n1ccc2cc(ccc2c1)-c3ccc(SN4CCC5(OC[CH]N(C5)C6CC6)CC4)cc3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 477.577 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.058; 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 · AZM1019