Molecule card · MolClass #93020

AZM1041

AZM1041: 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: 93020
InChIKey: CSNYIKOIPYUMPR-AQKQGEKGSA-N
Canonical SMILES: [H]C1(CCC([H])(CC1)N3C(=O)C4([H])(C2([H])(CCC([H])(C2)C4([H])(C3(=O)))))C(=O)Nc6cccc5cccnc56
Standard InChI: InChI=1S/C25H27N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-5,12,15-18,20-21H,6-11,13H2,(H,27,29)/t15-,16-,17+,18-,20-,21+
Stored Murcko scaffold: n1cccc2cccc(N[CH]C3CCC(N4[CH]C5C([CH]4)C6CCC5C6)CC3)c12

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.501 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.791; 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 · AZM1041