Molecule card · MolClass #32255
51087938
51087938: 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
- 51087938Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32255
- InChIKey
- GCKGVLCHRXLVRD-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])CC1(CCCCC1)n2nc3ccccc3(n2)
- Standard InChI
- InChI=1S/C13H16N4O2/c18-16(19)10-13(8-4-1-5-9-13)17-14-11-6-2-3-7-12(11)15-17/h2-3,6-7H,1,4-5,8-10H2
- Stored Murcko scaffold
- n1c2ccccc2nn1C3CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.424
- 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 · 51087938