Molecule card · MolClass #27296
26659013
26659013: 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
- 26659013Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27296
- InChIKey
- HBBIIEOBKUAYAG-UHFFFAOYSA-N
- Canonical SMILES
- CCc1nc4c(c2CCCCc12)c3ncnc(c3s4)Cl
- Standard InChI
- InChI=1S/C15H14ClN3S/c1-2-10-8-5-3-4-6-9(8)11-12-13(20-15(11)19-10)14(16)18-7-17-12/h7H,2-6H2,1H3
- Stored Murcko scaffold
- n1cnc2c(sc3ncc4c(c32)CCCC4)c1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.811 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.298
- 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 · 26659013