Molecule card · MolClass #92762

AZM781

AZM781: 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: 92762
InChIKey: FPVBKJOAXYOMGD-VWTNIKFJSA-O
Canonical SMILES: [H]C2(C[N+]1(CCC2(CC1))CC(=O)Nc3ccccc3)(OC(=O)C(C)(c4ccccc4)N5CCCCC5)
Standard InChI: InChI=1S/C29H37N3O3/c1-29(24-11-5-2-6-12-24,31-17-9-4-10-18-31)28(34)35-26-21-32(19-15-23(26)16-20-32)22-27(33)30-25-13-7-3-8-14-25/h2-3,5-8,11-14,23,26H,4,9-10,15-22H2,1H3/p+1/t23?,26-,29-,32?/m0/s1
Stored Murcko scaffold: O([CH]C(c1ccccc1)N2CCCCC2)C3C[N+]4(C[CH]Nc5ccccc5)CCC3CC4

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.

AZM782#92763

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 476.631 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.684; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM781