Molecule card · MolClass #30718
14732019
14732019: 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
- 14732019Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30718
- InChIKey
- OWQXNRXDBMYHCZ-UHFFFAOYSA-N
- Canonical SMILES
- N=C2c3c1CCCCc1sc3(N=CN2(CCCO))
- Standard InChI
- InChI=1S/C13H17N3OS/c14-12-11-9-4-1-2-5-10(9)18-13(11)15-8-16(12)6-3-7-17/h8,14,17H,1-7H2
- Stored Murcko scaffold
- N1=CN[CH]c2c1sc3c2CCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.962
- 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 · 14732019