Molecule card · MolClass #92976

AZM997

AZM997: 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: 92976
InChIKey: FBWZAFQEOKNGQL-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)Nc4nc2ccccc2c(NCC3CCCO3)n4
Standard InChI: InChI=1S/C20H22N4O2/c1-25-15-7-4-6-14(12-15)22-20-23-18-10-3-2-9-17(18)19(24-20)21-13-16-8-5-11-26-16/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H2,21,22,23,24)
Stored Murcko scaffold: n1c(nc(NCC2OCCC2)c3ccccc13)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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.415 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.666; 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 · AZM997