Molecule card · MolClass #92510

AZM513

AZM513: 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: 92510
InChIKey: FLTAIVXWWOKLBO-CYBMUJFWSA-N
Canonical SMILES: [H]C(O)(CNC(=O)C1=CN(C)C(=O)C=C1C(F)(F)F)CN2CCC(CC2)Oc3ccc(c(c3)Cl)Cl
Standard InChI: InChI=1S/C22H24Cl2F3N3O4/c1-29-12-16(17(9-20(29)32)22(25,26)27)21(33)28-10-13(31)11-30-6-4-14(5-7-30)34-15-2-3-18(23)19(24)8-15/h2-3,8-9,12-14,31H,4-7,10-11H2,1H3,(H,28,33)/t13-/m1/s1
Stored Murcko scaffold: n1cccc(c1)[CH]NCCCN2CCC(Oc3ccccc3)CC2

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 522.346 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.927; 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 · AZM513