Molecule card · MolClass #92106

AZM61

AZM61: 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: 92106
InChIKey: AYOQBSVJMUNSBV-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1N3C=Nc2ccc(cc2C3(=O))N4CCN(C)CC4)NC(=O)c5cccc(c5)N6CCOCC6
Standard InChI: InChI=1S/C31H34N6O3/c1-22-6-7-24(33-30(38)23-4-3-5-25(18-23)36-14-16-40-17-15-36)19-29(22)37-21-32-28-9-8-26(20-27(28)31(37)39)35-12-10-34(2)11-13-35/h3-9,18-21H,10-17H2,1-2H3,(H,33,38)
Stored Murcko scaffold: N1=CN([CH]c2cc(ccc12)N3CCNCC3)c4cccc(c4)N[CH]c5cccc(c5)N6CCOCC6

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: 9; 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: 80.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 538.641 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.503; 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 · AZM61