Molecule card · MolClass #34240
49816366
49816366: 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
- 49816366Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34240
- InChIKey
- SVDRJCINPFLXEC-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)N(C(=O)Cn1nnc(n1)c2ccc(F)cc2)C3CCS(=O)(=O)C3
- Standard InChI
- InChI=1S/C17H22FN5O3S/c1-3-12(2)23(15-8-9-27(25,26)11-15)16(24)10-22-20-17(19-21-22)13-4-6-14(18)7-5-13/h4-7,12,15H,3,8-11H2,1-2H3
- Stored Murcko scaffold
- n1nn(nc1-c2ccccc2)C[CH][N]C3CSCC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.929
- 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 · 49816366