Molecule card · MolClass #26642
17511867
17511867: 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
- 17511867Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26642
- InChIKey
- INOGVGNNHNZXGX-UHFFFAOYSA-N
- Canonical SMILES
- CC3C(=Nn2c1ccccc1[n+](C)c2S3)c4ccccc4
- Standard InChI
- InChI=1S/C17H16N3S/c1-12-16(13-8-4-3-5-9-13)18-20-15-11-7-6-10-14(15)19(2)17(20)21-12/h3-12H,1-2H3/q+1
- Stored Murcko scaffold
- N1=C(c2ccccc2)CSc3[nH+]c4ccccc4n13
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.
- 24801420#49456
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.962
- 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 · 17511867