Molecule card · MolClass #34615
24820587
24820587: 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
- 24820587Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34615
- InChIKey
- PJNVHBRQMJWCHD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn4c1ccc(F)cc1c3N=C2N(CCS2)C(=O)c34)Nc5ccccc5(F)
- Standard InChI
- InChI=1S/C20H14F2N4O2S/c21-11-5-6-15-12(9-11)17-18(19(28)25-7-8-29-20(25)24-17)26(15)10-16(27)23-14-4-2-1-3-13(14)22/h1-6,9H,7-8,10H2,(H,23,27)
- Stored Murcko scaffold
- N1=C2SCCN2[CH]c3c1c4ccccc4n3C[CH]Nc5ccccc5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.074
- 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 · 24820587