Molecule card · MolClass #27501
24782847
24782847: 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
- 24782847Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27501
- InChIKey
- NJGVYWHERVNLNN-UHFFFAOYSA-N
- Canonical SMILES
- CCOCCCN1CN(CNC1=S)Cc2ccco2
- Standard InChI
- InChI=1S/C13H21N3O2S/c1-2-17-7-4-6-16-11-15(10-14-13(16)19)9-12-5-3-8-18-12/h3,5,8H,2,4,6-7,9-11H2,1H3,(H,14,19)
- Stored Murcko scaffold
- [N]1[CH]NCN(C1)Cc2occc2
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.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.723
- 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 · 24782847