Molecule card · MolClass #93065

AZM1087

AZM1087: 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: 93065
InChIKey: AAAQFGUYHFJNHI-GOSISDBHSA-N
Canonical SMILES: [H]C4(CC(=O)NCC)(N=C(c1ccc(cc1)Cl)c2cc(ccc2n3c(C)nnc34)OC)
Standard InChI: InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m1/s1
Stored Murcko scaffold: n1nc2n(c1)-c3ccccc3C(=NC2)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.

29975-16-4#6892
28911-01-5#7210
Alprazolam#9342
14727391#25983
22415004#46622
14727384#48695
AZM1071#93049

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.896 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.379; 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 · AZM1087