Molecule card · MolClass #31659
4259661
4259661: 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
- 4259661Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31659
- InChIKey
- MGKKSVHNLPFSOT-UHFFFAOYSA-N
- Canonical SMILES
- N#CC2C(=O)NC(=C(C#N)C12(CCCCC1))SCC(=O)Nc4cccc3cccnc34
- Standard InChI
- InChI=1S/C23H21N5O2S/c24-12-16-21(30)28-22(17(13-25)23(16)9-2-1-3-10-23)31-14-19(29)27-18-8-4-6-15-7-5-11-26-20(15)18/h4-8,11,16H,1-3,9-10,14H2,(H,27,29)(H,28,30)
- Stored Murcko scaffold
- n1cccc2cccc(N[CH]CSC3=CC4(C[CH]N3)CCCCC4)c12
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 143.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.512 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.158
- 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 · 4259661