Molecule card · MolClass #34509
26726581
26726581: 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
- 26726581Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34509
- InChIKey
- HAFWJMVLAFUSMR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nnsc1c3nnc(n3(C2CC2))SCC(=O)c4ccc(C#N)cc4
- Standard InChI
- InChI=1S/C17H14N6OS2/c1-10-15(26-22-19-10)16-20-21-17(23(16)13-6-7-13)25-9-14(24)12-4-2-11(8-18)3-5-12/h2-5,13H,6-7,9H2,1H3
- Stored Murcko scaffold
- n1ncc(s1)-c2nnc(SC[CH]c3ccccc3)n2C4CC4
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
- 150.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.984
- 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 · 26726581