Molecule card · MolClass #92131

AZM101

AZM101: 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: 92131
InChIKey: IQZIRNIZQHVBMB-UHFFFAOYSA-N
Canonical SMILES: COc2cc(ccc2(Nc1ccccc1(C(=O)O)))c4ccc(Nc3ccccc3(C(=O)O))c(c4)OC
Standard InChI: InChI=1S/C28H24N2O6/c1-35-25-15-17(11-13-23(25)29-21-9-5-3-7-19(21)27(31)32)18-12-14-24(26(16-18)36-2)30-22-10-6-4-8-20(22)28(33)34/h3-16,29-30H,1-2H3,(H,31,32)(H,33,34)
Stored Murcko scaffold: c1ccc(cc1)Nc2ccc(cc2)-c3ccc(cc3)Nc4ccccc4

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.501 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.304; 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 · AZM101