Molecule card · MolClass #28539
26664898
26664898: 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
- 26664898Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28539
- InChIKey
- XRDXINBBVUAHGQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)NCC1CCc2cc(C)c(cc2(N1))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H21N3O2/c1-9(2)15-8-12-5-4-11-6-10(3)14(17(18)19)7-13(11)16-12/h6-7,9,12,15-16H,4-5,8H2,1-3H3
- Stored Murcko scaffold
- c1ccc2c(c1)NCCC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.524
- 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 · 26664898