Molecule card · MolClass #92586

AZM596

AZM596: 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: 92586
InChIKey: FJHBVJOVLFPMQE-QFIPXVFZSA-N
Canonical SMILES: CCc4c5cc(O)ccc5(nc1c4(CN2C(=O)C=3COC(=O)C(O)(CC)C=3(C=C12)))
Standard InChI: InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1
Stored Murcko scaffold: n1c2ccccc2cc3c1C4=CC5=C([CH]N4C3)CO[CH]C5

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.

LOPAC 00814#857
Camptothecine (S,+)#1532
Topotecan#9242
3000451#11845
26725257#25881
CCC1(O)C(=O)OCC2C(=O)N3Cc4cc5cc(O)ccc5nc4C3=CC=21#156441

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.013; 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 · AZM596