Molecule card · MolClass #31468
14727979
14727979: 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
- 14727979Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31468
- InChIKey
- AHRNUYWGTKTFEV-QFVQXBGYSA-N
- Canonical SMILES
- N#CC(=NNc1ccccc1(F))C(=N)N2CCCCC2
- Standard InChI
- InChI=1S/C14H16FN5/c15-11-6-2-3-7-12(11)18-19-13(10-16)14(17)20-8-4-1-5-9-20/h2-3,6-7,17-18H,1,4-5,8-9H2/b17-14?,19-13+
- Stored Murcko scaffold
- N(=C[CH]N1CCCCC1)Nc2ccccc2
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
- 5
- 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
- 75.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.823
- 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 · 14727979