Molecule card · MolClass #15507
1908994
1908994: 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
- 24815719Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 15507
- InChIKey
- BMRVCZWRJSPVIR-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN2C(=O)NC(NC2(C1))SCc3cccc(c3)C(F)(F)F
- Standard InChI
- InChI=1S/C16H12F3N3OS/c1-10-5-6-22-13(7-10)20-14(21-15(22)23)24-9-11-3-2-4-12(8-11)16(17,18)19/h2-8H,9H2,1H3
- Stored Murcko scaffold
- N=1[CH]N2C=CC=CC2=NC1SCc3ccccc3
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.
- 24815689#45362
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.265
- 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 · 1908994
Antifungal Pump Inhibitors
Dataset #18 · 24815719