Molecule card · MolClass #27157
16953155
16953155: 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
- 16953155Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27157
- InChIKey
- NGJDSBDYEMSZKF-UHFFFAOYSA-N
- Canonical SMILES
- CCCc2nc1C(=O)N(C)C(=O)Nc1n2(C)
- Standard InChI
- InChI=1S/C10H14N4O2/c1-4-5-6-11-7-8(13(6)2)12-10(16)14(3)9(7)15/h4-5H2,1-3H3,(H,12,16)
- Stored Murcko scaffold
- [N]1[CH]Nc2[nH]cnc2[CH]1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 222.244 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.763
- 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 · 16953155