Molecule card · MolClass #92984

AZM1005

AZM1005: 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: 92984
InChIKey: HFTDLOVSQHYBFJ-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc(cc3(NC(=O)c1cnn(c1(N))c2ccccc2(F)))C(=O)Nc4ccon4
Standard InChI: InChI=1S/C21H17FN6O3/c1-12-6-7-13(20(29)26-18-8-9-31-27-18)10-16(12)25-21(30)14-11-24-28(19(14)23)17-5-3-2-4-15(17)22/h2-11H,23H2,1H3,(H,25,30)(H,26,27,29)
Stored Murcko scaffold: n1occc1N[CH]c2cccc(c2)N[CH]c3cnn(c3)-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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.561; 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 · AZM1005