Molecule card · MolClass #93025

AZM1046

AZM1046: 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: 93025
InChIKey: DNVFTXQYIYFQBW-UHFFFAOYSA-N
Canonical SMILES: C=CC(=O)Nc1cccc(c1)CN3C(=O)N(Cc2cnc(NCCCCN(CC)CC)nc23)c4c(c(cc(OC)c4Cl)OC)Cl
Standard InChI: InChI=1S/C32H39Cl2N7O4/c1-6-26(42)37-23-13-11-12-21(16-23)19-41-30-22(18-36-31(38-30)35-14-9-10-15-39(7-2)8-3)20-40(32(41)43)29-27(33)24(44-4)17-25(45-5)28(29)34/h6,11-13,16-18H,1,7-10,14-15,19-20H2,2-5H3,(H,37,42)(H,35,36,38)
Stored Murcko scaffold: n1cnc2c(c1)CN([CH]N2Cc3ccccc3)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.

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 656.604 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.008; 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 · AZM1046