Molecule card · MolClass #31274
24781048
24781048: 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
- 24781048Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31274
- InChIKey
- WAMTUTCIOPTKAZ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)Cc2cc(O)nc(NC(=N)Nc1cccc(C)c1)n2
- Standard InChI
- InChI=1S/C15H17N5O3/c1-9-4-3-5-10(6-9)17-14(16)20-15-18-11(7-12(21)19-15)8-13(22)23-2/h3-7H,8H2,1-2H3,(H4,16,17,18,19,20,21)
- Stored Murcko scaffold
- n1cccnc1N[CH]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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.443
- 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 · 24781048