Molecule card · MolClass #26616
14730012
14730012: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14730012Antifungal Pump Inhibitors · compound_name14730012Mitochondrial Fusion · compound_name
- MolClass ID
- 26616
- InChIKey
- RXPUWBRLVMEGFO-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c(NC=NOC)c1c(ccnc1s2)N(C)C
- Standard InChI
- InChI=1S/C14H18N4O3S/c1-5-21-14(19)12-11(16-8-17-20-4)10-9(18(2)3)6-7-15-13(10)22-12/h6-8H,5H2,1-4H3,(H,16,17)
- Stored Murcko scaffold
- n1cccc2ccsc12
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.699
- 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 · 14730012
Mitochondrial Fusion
Dataset #19 · 14730012