Molecule card · MolClass #14831
1380685
1380685: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 49646997Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 14831
- InChIKey
- XRZIVJGHPNKFGE-UHFFFAOYSA-N
- Canonical SMILES
- CC2CN3C(=O)c4c1CC(C)(C)OCc1sc4(NC3(N2(CCO)))
- Standard InChI
- InChI=1S/C16H21N3O3S/c1-9-7-19-14(21)12-10-6-16(2,3)22-8-11(10)23-13(12)17-15(19)18(9)4-5-20/h9,20H,4-8H2,1-3H3
- Stored Murcko scaffold
- N=1c2sc3c(c2[CH]N4C1NCC4)CCOC3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.029
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1380685
Antifungal Pump Inhibitors
Dataset #18 · 49646997