Molecule card · MolClass #30121
24841165
24841165: 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
- 24841165Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30121
- InChIKey
- TTXRCLBPTVQEDF-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)CCNc2nc(c1cccs1)c(CC(=O)O)s2
- Standard InChI
- InChI=1S/C15H21N3O2S2/c1-3-18(4-2)8-7-16-15-17-14(11-6-5-9-21-11)12(22-15)10-13(19)20/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,16,17)(H,19,20)
- Stored Murcko scaffold
- n1cscc1-c2sccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.479 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.317
- 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 · 24841165