Molecule card · MolClass #92478

AZM479

AZM479: 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: 92478
InChIKey: CUMXSLBXLLYSHN-UHFFFAOYSA-N
Canonical SMILES: COc1cccc2c(ccnc12)c4c(C)n(CC(=O)O)c3ccc(C)cc34
Standard InChI: InChI=1S/C22H20N2O3/c1-13-7-8-18-17(11-13)21(14(2)24(18)12-20(25)26)15-9-10-23-22-16(15)5-4-6-19(22)27-3/h4-11H,12H2,1-3H3,(H,25,26)
Stored Murcko scaffold: n1ccc(c2ccccc12)-c3c[nH]c4ccccc43

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.

AZM322#92325
AZM324#92327
AZM337#92339
AZM359#92361
AZM363#92365
AZM395#92397
AZM446#92446
AZM447#92447
AZM478#92477
AZM501#92498
AZM505#92502

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.407 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.41; 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 · AZM479