Molecule card · MolClass #92095

AZM27

AZM27: 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: 92095
InChIKey: NDHNEUUBLJKLCP-UHFFFAOYSA-N
Canonical SMILES: COc3cc4ncnc(Nc2ccc(OCc1ccccn1)c(C)c2)c4(cc3(OC))
Standard InChI: InChI=1S/C23H22N4O3/c1-15-10-16(7-8-20(15)30-13-17-6-4-5-9-24-17)27-23-18-11-21(28-2)22(29-3)12-19(18)25-14-26-23/h4-12,14H,13H2,1-3H3,(H,25,26,27)
Stored Murcko scaffold: n1cnc(Nc2ccc(OCc3ncccc3)cc2)c4ccccc14

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.274; 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 · AZM27