Molecule card · MolClass #28590
4264961
4264961: 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
- 4264961Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28590
- InChIKey
- OFGYHNQKFOBLOT-UHFFFAOYSA-N
- Canonical SMILES
- CC=1C=NN(C=1)C(NCC2CCCO2)=S
- Standard InChI
- InChI=1S/C10H15N3OS/c1-8-5-12-13(7-8)10(15)11-6-9-3-2-4-14-9/h5,7,9H,2-4,6H2,1H3,(H,11,15)
- Stored Murcko scaffold
- n1cccn1[CH]NCC2OCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 225.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.154
- 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 · 4264961