Molecule card · MolClass #25978
26666820
26666820: 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
- 26666820Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25978
- InChIKey
- GWLRDSXEAJOUHI-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)C=1NC4(NC=1N(C)C2(=O))(C(=O)Nc3ccccc34)
- Standard InChI
- InChI=1S/C14H13N5O3/c1-18-10-9(11(20)19(2)13(18)22)16-14(17-10)7-5-3-4-6-8(7)15-12(14)21/h3-6,16-17H,1-2H3,(H,15,21)
- Stored Murcko scaffold
- n1cnc2NC3([CH]Nc4ccccc43)Nc2c1
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.114
- 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 · 26666820