Molecule card · MolClass #29366
864101
864101: 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
- 864101Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29366
- InChIKey
- JGKYKUDHYOJBST-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(Cc3c(CO1)sc4nc(NCCN2CCOCC2)n5ncnc5(c34))
- Standard InChI
- InChI=1S/C18H24N6O2S/c1-18(2)9-12-13(10-26-18)27-16-14(12)15-20-11-21-24(15)17(22-16)19-3-4-23-5-7-25-8-6-23/h11H,3-10H2,1-2H3,(H,19,22)
- Stored Murcko scaffold
- n1cnn2c(nc3sc4c(c3c12)CCOC4)NCCN5CCOCC5
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 105.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.58
- 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 · 864101