Molecule card · MolClass #92698

AZM714

AZM714: 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: 92698
InChIKey: RRFSGQALCWYVME-MRXNPFEDSA-N
Canonical SMILES: [H]C1(O)(CCN(C1)c4ccc3c(ccc(c3(NC(=O)CNc2cccc(C#N)c2))Cl)n4)
Standard InChI: InChI=1S/C22H20ClN5O2/c23-18-5-6-19-17(4-7-20(26-19)28-9-8-16(29)13-28)22(18)27-21(30)12-25-15-3-1-2-14(10-15)11-24/h1-7,10,16,25,29H,8-9,12-13H2,(H,27,30)/t16-/m1/s1
Stored Murcko scaffold: n1c2cccc(N[CH]CNc3ccccc3)c2ccc1N4CCCC4

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 421.88 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.387; 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 · AZM714