Molecule card · MolClass #34216
51087598
51087598: 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
- 51087598Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34216
- InChIKey
- RUVKJHTWBVHVCL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc1ccc(nn1)c2ccccc2)NC3CCCCC3
- Standard InChI
- InChI=1S/C18H21N3OS/c22-17(19-15-9-5-2-6-10-15)13-23-18-12-11-16(20-21-18)14-7-3-1-4-8-14/h1,3-4,7-8,11-12,15H,2,5-6,9-10,13H2,(H,19,22)
- Stored Murcko scaffold
- n1nc(ccc1SC[CH]NC2CCCCC2)-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.
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.535
- 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 · 51087598