Molecule card · MolClass #92096

AZM30

AZM30: 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: 92096
InChIKey: IGADPVQMANOWFP-UHFFFAOYSA-N
Canonical SMILES: Cc2ccc(cc2(Nc1ccnc(n1)SC))NC(=O)c3cc(F)cc(c3)N4CCOCC4
Standard InChI: InChI=1S/C23H24FN5O2S/c1-15-3-4-18(14-20(15)27-21-5-6-25-23(28-21)32-2)26-22(30)16-11-17(24)13-19(12-16)29-7-9-31-10-8-29/h3-6,11-14H,7-10H2,1-2H3,(H,26,30)(H,25,27,28)
Stored Murcko scaffold: n1cnc(cc1)Nc2cccc(c2)N[CH]c3cccc(c3)N4CCOCC4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.534 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.787; 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 · AZM30