Molecule card · MolClass #33671
24780091
24780091: 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
- 24780091Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33671
- InChIKey
- ZWVCDQBUJRPLSH-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(nn3(CC(=O)Nc1cnc2ccccc2(c1)))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H13N5O3/c1-10-6-14(20(22)23)18-19(10)9-15(21)17-12-7-11-4-2-3-5-13(11)16-8-12/h2-8H,9H2,1H3,(H,17,21)
- Stored Murcko scaffold
- n1cc(cc2ccccc12)N[CH]Cn3nccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.891
- 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 · 24780091