Molecule card · MolClass #92826

AZM846

AZM846: 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: 92826
InChIKey: VQHLGGYSUFMZNH-DWTCRTLWSA-N
Canonical SMILES: [H]C4(C[N+]3(CCCc1ccc2ncsc2(c1))(CCC4(CC3)))(OC(=O)C(C)(c5ccccc5)N6CCCCC6)
Standard InChI: InChI=1S/C31H40N3O2S/c1-31(26-10-4-2-5-11-26,33-16-6-3-7-17-33)30(35)36-28-22-34(19-14-25(28)15-20-34)18-8-9-24-12-13-27-29(21-24)37-23-32-27/h2,4-5,10-13,21,23,25,28H,3,6-9,14-20,22H2,1H3/q+1/t25?,28-,31-,34?/m0/s1
Stored Murcko scaffold: n1csc2cc(ccc12)CCC[N+]34CCC(CC3)C(O[CH]C(c5ccccc5)N6CCCCC6)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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 518.735 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.089; 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 · AZM846