Molecule card · MolClass #33580
4260568
4260568: 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
- 4260568Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33580
- InChIKey
- KNHDQMKPMIGZCN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CSC23(CC1CC(CC(C1)(C2)C(=O)O)C3)
- Standard InChI
- InChI=1S/C13H18O4S/c14-10(15)6-18-13-4-8-1-9(5-13)3-12(2-8,7-13)11(16)17/h8-9H,1-7H2,(H,14,15)(H,16,17)
- Stored Murcko scaffold
- C1C2CC3CC1CC(C2)C3
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 00243#81
- LOPAC 00377#789
- Adamantamine fumarate#1567
- 1919293#13323
- 1170019#13581
- 3341-2306#24516
- 24805544#29938
- 857165#32823
- 24837356#33661
- 4248726#34090
- 17414528#35157
- 4246672#44307
- 24810756#45941
- 17510031#48522
- 17513889#50438
- 861236#52362
- RJC 00588#55949
- SPB 08306#65840
- CN(C)C=CC(=O)C12CC3CC(CC(C3)C1)C2#151898
- Cl.NC12CC3CC(CC(C3)C1)C2#153706
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.59
- 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 · 4260568