Molecule card · MolClass #33260
7973575
7973575: 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
- 7973575Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33260
- InChIKey
- LYVFFJVPTPITCD-UHFFFAOYSA-N
- Canonical SMILES
- N#CC2=C(N)NC(=C(C#N)C12(CCCC1))SCC(=O)Nc3ccccc3
- Standard InChI
- InChI=1S/C19H19N5OS/c20-10-14-17(22)24-18(15(11-21)19(14)8-4-5-9-19)26-12-16(25)23-13-6-2-1-3-7-13/h1-3,6-7,24H,4-5,8-9,12,22H2,(H,23,25)
- Stored Murcko scaffold
- S(C1=CC2(C=CN1)CCCC2)C[CH]Nc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 140.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.034
- 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 · 7973575