Molecule card · MolClass #27275
17513812
17513812: 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
- 17513812Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27275
- InChIKey
- DORNVAFGAGAUGV-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(Cc2c(CO1)c(nc5c2c4ncnc(NCC3CCCO3)c4s5)c6ccco6)
- Standard InChI
- InChI=1S/C23H24N4O3S/c1-23(2)9-14-15(11-30-23)18(16-6-4-8-29-16)27-22-17(14)19-20(31-22)21(26-12-25-19)24-10-13-5-3-7-28-13/h4,6,8,12-13H,3,5,7,9-11H2,1-2H3,(H,24,25,26)
- Stored Murcko scaffold
- n1cnc2c(sc3nc(-c4occc4)c5c(c32)CCOC5)c1NCC6OCCC6
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
- 6
- 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
- 110.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.529 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.655
- 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 · 17513812