Molecule card · MolClass #31236
17401800
17401800: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17401800Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31236
- InChIKey
- TZVQGAFUWZDPPL-UHFFFAOYSA-N
- Canonical SMILES
- CN4C(=O)NC(=O)C3(Cc1ccccc1N2CCOCC23)(C4(=O))
- Standard InChI
- InChI=1S/C16H17N3O4/c1-18-14(21)16(13(20)17-15(18)22)8-10-4-2-3-5-11(10)19-6-7-23-9-12(16)19/h2-5,12H,6-9H2,1H3,(H,17,20,22)
- Stored Murcko scaffold
- [N]1[CH]N[CH]C2([CH]1)Cc3ccccc3N4CCOCC42
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.215
- 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 · 17401800