Molecule card · MolClass #92333

AZM330

AZM330: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 92333
InChIKey: UOWPMQNCLJZBEA-UHFFFAOYSA-N
Canonical SMILES: COc1ccccc1S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(c(c4)Cl)Cl
Standard InChI: InChI=1S/C24H29Cl2N3O5S/c1-33-22-4-2-3-5-23(22)35(31,32)27-24(30)29-12-8-17(9-13-29)28-14-10-18(11-15-28)34-19-6-7-20(25)21(26)16-19/h2-7,16-18H,8-15H2,1H3,(H,27,30)
Stored Murcko scaffold: O(c1ccccc1)C2CCN(CC2)C3CCN([CH]NSc4ccccc4)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.

AZM186#92199
AZM187#92200
AZM188#92201
AZM189#92202
AZM190#92203
AZM191#92204
AZM192#92205
AZM199#92212
AZM306#92309
AZM327#92330
AZM328#92331
AZM329#92332
AZM331#92334
AZM334#92336
AZM335#92337

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 542.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.364; 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 · AZM330