Molecule card · MolClass #33889
17508053
17508053: 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
- 17508053Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33889
- InChIKey
- MBMXWDHGHRXCPM-OQLLNIDSSA-N
- Canonical SMILES
- Nc3nnnn3(N=Cc1ccc(c(c1)[N+](=O)[O-])N2CCCCC2)
- Standard InChI
- InChI=1S/C13H16N8O2/c14-13-16-17-18-20(13)15-9-10-4-5-11(12(8-10)21(22)23)19-6-2-1-3-7-19/h4-5,8-9H,1-3,6-7H2,(H2,14,16,18)/b15-9+
- Stored Murcko scaffold
- n1ncn(n1)N=Cc2ccc(cc2)N3CCCCC3
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
- 6
- 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
- 128.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.485
- 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 · 17508053