Molecule card · MolClass #35305

14730853

14730853: 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

Imported compound names: 14730853Antifungal Pump Inhibitors · compound_name
MolClass ID: 35305
InChIKey: LKNGYKNEBTZMJN-PAADAATBSA-N
Canonical SMILES: CC(C=Cc1ccccc1)=NNc2nc(C)cc(C)n2
Standard InChI: InChI=1S/C16H18N4/c1-12(9-10-15-7-5-4-6-8-15)19-20-16-17-13(2)11-14(3)18-16/h4-11H,1-3H3,(H,17,18,20)/b10-9+,19-12+
Stored Murcko scaffold: N(=CC=Cc1ccccc1)Nc2ncccn2

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: 4; 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: 50.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 266.342 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.859; 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.

Antifungal Pump Inhibitors
Dataset #18 · 14730853