Molecule card · MolClass #30491
14719148
14719148: 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
- 14719148Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30491
- InChIKey
- MVNXSXDTXPPBSC-UHFFFAOYSA-N
- Canonical SMILES
- N#CC2=C(N)SC(N)=C(C#N)C2(C1C=CCCC1)
- Standard InChI
- InChI=1S/C13H14N4S/c14-6-9-11(8-4-2-1-3-5-8)10(7-15)13(17)18-12(9)16/h2,4,8,11H,1,3,5,16-17H2
- Stored Murcko scaffold
- S1C=CC(C=C1)C2C=CCCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.329
- 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 · 14719148