Molecule card · MolClass #34607
24826354
24826354: 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
- 24826354Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34607
- InChIKey
- UDTSZKZNFXPCGX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c4nc(NC(=O)c2nc3nccc(C)n3(n2))sc4(C)
- Standard InChI
- InChI=1S/C18H16N6O2S/c1-10-8-9-19-17-21-15(23-24(10)17)16(25)22-18-20-14(11(2)27-18)12-4-6-13(26-3)7-5-12/h4-9H,1-3H3,(H,20,22,25)
- Stored Murcko scaffold
- n1cccn2nc(nc12)[CH]Nc3nc(cs3)-c4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.894
- 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 · 24826354