Molecule card · MolClass #27518
24779668
24779668: 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
- 24779668Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27518
- InChIKey
- SFVKWQAXRKEGKX-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ncnc(c1[N+](=O)[O-])N3CCc2ccccc23
- Standard InChI
- InChI=1S/C12H11N5O2/c13-11-10(17(18)19)12(15-7-14-11)16-6-5-8-3-1-2-4-9(8)16/h1-4,7H,5-6H2,(H2,13,14,15)
- Stored Murcko scaffold
- n1cnc(cc1)N2c3ccccc3CC2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.859
- 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 · 24779668