Molecule card · MolClass #28647
49673456
49673456: 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
- 49673456Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28647
- InChIKey
- RXCJPASKUJQLOJ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Cn3nc(C)c2cc(C(=O)NC1CC(C)(C)NC(C)(C)C1)sc23
- Standard InChI
- InChI=1S/C20H32N4OS/c1-12(2)11-24-18-15(13(3)22-24)8-16(26-18)17(25)21-14-9-19(4,5)23-20(6,7)10-14/h8,12,14,23H,9-11H2,1-7H3,(H,21,25)
- Stored Murcko scaffold
- n1cc2cc(sc2[nH]1)[CH]NC3CCNCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.561 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.5
- 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 · 49673456