Molecule card · MolClass #92591

AZM601

AZM601: 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: 92591
InChIKey: MNSGCVNHLLGCDG-UHFFFAOYSA-N
Canonical SMILES: OC(=O)COc1ccccc1N2CCC(CC2)CN3CCC(CC3)Oc4ccc(c(c4)Cl)Cl
Standard InChI: InChI=1S/C25H30Cl2N2O4/c26-21-6-5-20(15-22(21)27)33-19-9-11-28(12-10-19)16-18-7-13-29(14-8-18)23-3-1-2-4-24(23)32-17-25(30)31/h1-6,15,18-19H,7-14,16-17H2,(H,30,31)
Stored Murcko scaffold: O(c1ccccc1)C2CCN(CC2)CC3CCN(c4ccccc4)CC3

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.

AZM419#92420
AZM554#92550
AZM561#92556
AZM597#92587
AZM603#92593
AZM607#92597
AZM608#92598

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.424 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.753; 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 · AZM601