Molecule card · MolClass #93009

AZM1030

AZM1030: 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: 93009
InChIKey: CRCUNMKTEAUDDB-OAQYLSRUSA-N
Canonical SMILES: [H]C(C)(C2=Nc3ncccc3(C(=O)N2(c1ccc(cc1)OCC)))N(CC4CCN(C)CC4)C(=O)Cc5ccc(F)c(c5)C(F)(F)F
Standard InChI: InChI=1S/C33H35F4N5O3/c1-4-45-25-10-8-24(9-11-25)42-31(39-30-26(32(42)44)6-5-15-38-30)21(2)41(20-22-13-16-40(3)17-14-22)29(43)19-23-7-12-28(34)27(18-23)33(35,36)37/h5-12,15,18,21-22H,4,13-14,16-17,19-20H2,1-3H3/t21-/m1/s1
Stored Murcko scaffold: n1cccc2[CH]N(c3ccccc3)C(=Nc12)CN([CH]Cc4ccccc4)CC5CCNCC5

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 625.658 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.501; 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 · AZM1030