Molecule card · MolClass #93056

AZM1078

AZM1078: 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: 93056
InChIKey: ZVUXQIAPOAVHSE-UHFFFAOYSA-N
Canonical SMILES: CC(C)Nc3nc1ccsc1c(NCc2ccccc2)n3
Standard InChI: InChI=1S/C16H18N4S/c1-11(2)18-16-19-13-8-9-21-14(13)15(20-16)17-10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H2,17,18,19,20)
Stored Murcko scaffold: n1cnc(NCc2ccccc2)c3sccc13

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.

AZM1080#93058
AZM1081#93059

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 298.408 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.934; 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 · AZM1078