Molecule card · MolClass #34276
49729558
49729558: 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
- 49729558Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34276
- InChIKey
- VHPIUFHBUHFSLU-UHFFFAOYSA-N
- Canonical SMILES
- Cn2c(Cc1ccccc1)nnc2SCC(=O)Nc3ccc(cc3)N4CCOCC4
- Standard InChI
- InChI=1S/C22H25N5O2S/c1-26-20(15-17-5-3-2-4-6-17)24-25-22(26)30-16-21(28)23-18-7-9-19(10-8-18)27-11-13-29-14-12-27/h2-10H,11-16H2,1H3,(H,23,28)
- Stored Murcko scaffold
- n1nc([nH]c1SC[CH]Nc2ccc(cc2)N3CCOCC3)Cc4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.533 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.272
- 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 · 49729558