Molecule card · MolClass #27826
3715226
3715226: 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
- 3715226Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27826
- InChIKey
- SIIBTCDRPMBTNE-UHFFFAOYSA-N
- Canonical SMILES
- CCOP2(c3c(C)nn(CCC#N)c3(N=C(c1ccccc1(F))N2(C)))=S
- Standard InChI
- InChI=1S/C17H19FN5OPS/c1-4-24-25(26)15-12(2)21-23(11-7-10-19)17(15)20-16(22(25)3)13-8-5-6-9-14(13)18/h5-6,8-9H,4,7,11H2,1-3H3
- Stored Murcko scaffold
- n1cc2PNC(=Nc2[nH]1)c3ccccc3
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.
- 3714422#37397
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.857
- 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 · 3715226