Molecule card · MolClass #92983

AZM1004

AZM1004: 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: 92983
InChIKey: KLPDOSFCNONAFF-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(F)ccc1n4nc(cc4(c2ccc3OCC(=O)Nc3(c2)))C(F)(F)F
Standard InChI: InChI=1S/C19H13F4N3O2/c1-10-6-12(20)3-4-14(10)26-15(8-17(25-26)19(21,22)23)11-2-5-16-13(7-11)24-18(27)9-28-16/h2-8H,9H2,1H3,(H,24,27)
Stored Murcko scaffold: n1ccc(-c2ccc3OC[CH]Nc3c2)n1-c4ccccc4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 391.32 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.014; 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 · AZM1004