Molecule card · MolClass #34250
49734987
49734987: 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
- 49734987Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34250
- InChIKey
- NOTVJHILGTTXLT-UHFFFAOYSA-N
- Canonical SMILES
- CCC(Cc1ccccc1)NC(=O)c3ccc4nc(N2CCOCC2)sc4(c3)
- Standard InChI
- InChI=1S/C22H25N3O2S/c1-2-18(14-16-6-4-3-5-7-16)23-21(26)17-8-9-19-20(15-17)28-22(24-19)25-10-12-27-13-11-25/h3-9,15,18H,2,10-14H2,1H3,(H,23,26)
- Stored Murcko scaffold
- n1c(sc2cc(ccc12)[CH]NCCc3ccccc3)N4CCOCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.52 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.951
- 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 · 49734987