Molecule card · MolClass #93014

AZM1035

AZM1035: 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: 93014
InChIKey: NFUVCDACYBTMFH-DTXPUJKBSA-N
Canonical SMILES: [H]C4(CO)(N1CCCCN(CC1([H])C4([H])(c3ccc(C#Cc2ccc(cc2)OC)cc3))C(=O)Nc5cccc(F)c5)
Standard InChI: InChI=1S/C31H32FN3O3/c1-38-27-15-11-23(12-16-27)8-7-22-9-13-24(14-10-22)30-28-20-34(17-2-3-18-35(28)29(30)21-36)31(37)33-26-6-4-5-25(32)19-26/h4-6,9-16,19,28-30,36H,2-3,17-18,20-21H2,1H3,(H,33,37)/t28-,29-,30-/m0/s1
Stored Murcko scaffold: C(#Cc1ccc(cc1)C2CN3CCCCN([CH]Nc4ccccc4)CC32)c5ccccc5

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 513.604 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.986; 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 · AZM1035