Molecule card · MolClass #92811

AZM830

AZM830: 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: 92811
InChIKey: YXJHGLMJLQLKDJ-WVOWOTBHSA-N
Canonical SMILES: [H]C4(C[N+]3(CCCc2cc1ccccc1s2)(CCC4(CC3)))(OC(=O)C(C)(c5ccccc5)N6CCCCC6)
Standard InChI: InChI=1S/C32H41N2O2S/c1-32(27-12-4-2-5-13-27,33-18-8-3-9-19-33)31(35)36-29-24-34(21-16-25(29)17-22-34)20-10-14-28-23-26-11-6-7-15-30(26)37-28/h2,4-7,11-13,15,23,25,29H,3,8-10,14,16-22,24H2,1H3/q+1/t25?,29-,32-,34?/m0/s1
Stored Murcko scaffold: O([CH]C(c1ccccc1)N2CCCCC2)C3C[N+]4(CCCc5sc6ccccc6c5)CCC3CC4

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: 3; 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: 57.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 517.747 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.572; 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 · AZM830