Molecule card · MolClass #28205
26671392
26671392: 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
- 26671392Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28205
- InChIKey
- JCXIMXAVQHEUIN-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)n2c(nnc2S)c3ccc(O)cc3(O)
- Standard InChI
- InChI=1S/C16H15N3O4S/c1-22-10-4-6-14(23-2)12(8-10)19-15(17-18-16(19)24)11-5-3-9(20)7-13(11)21/h3-8,20-21H,1-2H3,(H,18,24)
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n(c1)-c3ccccc3
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.
- 1951443#15645
- 1948644#18244
- 17507673#32045
- 47203249#32254
- 24780415#33660
- SPB 00265#80749
- SPB 00264#81369
- Cc1ccc(cc1)n1c(S)nnc1c1ccc(Cl)cc1Cl#152487
- COc1ccc(cc1)c1nnc(S)n1c1cccc(OC)c1#154158
- CC(C)(C)c1ccc(cc1)c1nnc(S)n1c1cccc(c1)C(F)(F)F#154945
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
- 128.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.278
- 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 · 26671392