Molecule card · MolClass #27738
14742109
14742109: 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
- 14742109Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27738
- InChIKey
- MXRTXVILJDCMRT-UHFFFAOYSA-N
- Canonical SMILES
- CCCON2C(=O)c3ccccc3(N=C2(n1nc(C)cc1(C)))
- Standard InChI
- InChI=1S/C16H18N4O2/c1-4-9-22-20-15(21)13-7-5-6-8-14(13)17-16(20)19-12(3)10-11(2)18-19/h5-8,10H,4,9H2,1-3H3
- Stored Murcko scaffold
- n1cc2ccccc2nc1-n3nccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.579
- 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 · 14742109