Molecule card · MolClass #92702

AZM718

AZM718: 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: 92702
InChIKey: RZAFGCJAAYEIMV-VWLOTQADSA-N
Canonical SMILES: [H]n5cc(CCNCc3cccc(CCNCC([H])(O)c1ccc(O)c2NC(=O)Sc12)c3)c4cccc(C)c45
Standard InChI: InChI=1S/C29H32N4O3S/c1-18-4-2-7-22-21(16-32-26(18)22)11-13-30-15-20-6-3-5-19(14-20)10-12-31-17-25(35)23-8-9-24(34)27-28(23)37-29(36)33-27/h2-9,14,16,25,30-32,34-35H,10-13,15,17H2,1H3,(H,33,36)/t25-/m0/s1
Stored Murcko scaffold: S1[CH]Nc2cccc(c12)CCNCCc3cccc(c3)CNCCc4c[nH]c5ccccc54

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: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 516.657 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.734; 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 · AZM718