Molecule card · MolClass #15248
1210289
1210289: 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
- 14720982Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 15248
- InChIKey
- LSXHCIYVCOFHIK-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CSC2Nc4c(C(=O)N2(C1CCCCC1))c3CCN(C)Cc3s4
- Standard InChI
- InChI=1S/C20H27N3O3S2/c1-3-26-16(24)12-27-20-21-18-17(14-9-10-22(2)11-15(14)28-18)19(25)23(20)13-7-5-4-6-8-13/h13H,3-12H2,1-2H3
- Stored Murcko scaffold
- N1=CN([CH]c2c1sc3c2CCNC3)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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.58 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.11
- 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 · 1210289
Antifungal Pump Inhibitors
Dataset #18 · 14720982