Molecule card · MolClass #29565
17413730
17413730: 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
- 17413730Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29565
- InChIKey
- QQICBDDTOCDQPL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NNc1ccc(cc1)[N+](=O)[O-])C2CC3CCCC(C2)C3(=O)
- Standard InChI
- InChI=1S/C16H19N3O4/c20-15-10-2-1-3-11(15)9-12(8-10)16(21)18-17-13-4-6-14(7-5-13)19(22)23/h4-7,10-12,17H,1-3,8-9H2,(H,18,21)
- Stored Murcko scaffold
- c1ccc(cc1)NN[CH]C2CC3[CH]C(CCC3)C2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.2
- 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 · 17413730