Molecule card · MolClass #33874
49673248
49673248: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 49673248Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33874
- InChIKey
- YHAMWDFRLHXMHG-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)NC(=O)C(Nc1ccc2CCCc2(c1))c3ccccc3
- Standard InChI
- InChI=1S/C18H19N3O2/c19-18(23)21-17(22)16(13-5-2-1-3-6-13)20-15-10-9-12-7-4-8-14(12)11-15/h1-3,5-6,9-11,16,20H,4,7-8H2,(H3,19,21,22,23)
- Stored Murcko scaffold
- c1ccc(cc1)CNc2ccc3c(c2)CCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.88
- 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 · 49673248
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM840