Molecule card · MolClass #93062

AZM1084

AZM1084: 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: 93062
InChIKey: VRXWVOGQHOAHKW-UHFFFAOYSA-N
Canonical SMILES: [H]n2c3ccc(cc3(cc2(C(=O)Nc1cccc(CCO)c1)))Cl
Standard InChI: InChI=1S/C17H15ClN2O2/c18-13-4-5-15-12(9-13)10-16(20-15)17(22)19-14-3-1-2-11(8-14)6-7-21/h1-5,8-10,20-21H,6-7H2,(H,19,22)
Stored Murcko scaffold: c1ccc(cc1)N[CH]c2cc3ccccc3[nH]2

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.

KM 11032#80553
AZM1085#93063

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.767 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.128; 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 · AZM1084