Molecule card · MolClass #26333
24821314
24821314: 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
- 24821314Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26333
- InChIKey
- LMVJJGSHPBUEIV-UKTHLTGXSA-N
- Canonical SMILES
- CC1CC(C)(C)c2cccc(NC(=C[N+](=O)[O-])SC)c12
- Standard InChI
- InChI=1S/C15H20N2O2S/c1-10-8-15(2,3)11-6-5-7-12(14(10)11)16-13(20-4)9-17(18)19/h5-7,9-10,16H,8H2,1-4H3/b13-9+
- Stored Murcko scaffold
- c1ccc2c(c1)CCC2
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.
- LOPAC 00339#82
- LOPAC 00124#648
- LOPAC 00323#1123
- NOCAS_M426#3981
- 68140-48-7#4891
- 13171-00-1#6235
- 116-66-5#7570
- 26727760#29279
- 56463266#29485
- 17413900#33885
- Cl.CC(C)NC(C)C(O)COc1ccc(C)c2CCCc21#153634
- CCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1.OC(=O)C=CC(O)=O#153751
- Cc1ccc(OCC(=O)NN)c2CCCc12#154750
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.483
- 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 · 24821314