Molecule card · MolClass #31187
57261230
57261230: 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
- 57261230Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31187
- InChIKey
- YEOJHYJJDSBZRA-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nn(CC(=O)N(C)C1(C#N)(CCCCC1))c(C)c2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H21N5O3/c1-11-14(20(22)23)12(2)19(17-11)9-13(21)18(3)15(10-16)7-5-4-6-8-15/h4-9H2,1-3H3
- Stored Murcko scaffold
- n1cccn1C[CH][N]C2CCCCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.619
- 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 · 57261230