Molecule card · MolClass #92301

AZM298

AZM298: 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: 92301
InChIKey: JYULPTUAHQIXEE-UHFFFAOYSA-N
Canonical SMILES: CCN(C(=O)Cc1ccc(cc1)S(C)(=O)=O)C2CCN(CC2)CCC(c3ccccc3)N4CCN(CC4)c5ccccc5
Standard InChI: InChI=1S/C35H46N4O3S/c1-3-39(35(40)28-29-14-16-33(17-15-29)43(2,41)42)32-18-21-36(22-19-32)23-20-34(30-10-6-4-7-11-30)38-26-24-37(25-27-38)31-12-8-5-9-13-31/h4-17,32,34H,3,18-28H2,1-2H3
Stored Murcko scaffold: [N]([CH]Cc1ccccc1)C2CCN(CC2)CCC(c3ccccc3)N4CCN(c5ccccc5)CC4

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 602.832 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.676; 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 · AZM298