Molecule card · MolClass #34350
49675915
49675915: 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
- 49675915Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34350
- InChIKey
- LPCRNEXYKCTQHU-JQIJEIRASA-N
- Canonical SMILES
- c1ccc(cc1)CN3C=CSC3(=NC(NC2CC2)=S)
- Standard InChI
- InChI=1S/C14H15N3S2/c18-13(15-12-6-7-12)16-14-17(8-9-19-14)10-11-4-2-1-3-5-11/h1-5,8-9,12H,6-7,10H2,(H,15,18)/b16-14+
- Stored Murcko scaffold
- N([CH]NC1CC1)=C2SC=CN2Cc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.19
- 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 · 49675915