Molecule card · MolClass #31243
49645494
49645494: 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
- 49645494Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31243
- InChIKey
- GIJOLWKRVUVZJW-UHFFFAOYSA-N
- Canonical SMILES
- N#CCCn3nc(Cc2cccc1ccccc12)c(C#N)c3(N)
- Standard InChI
- InChI=1S/C18H15N5/c19-9-4-10-23-18(21)16(12-20)17(22-23)11-14-7-3-6-13-5-1-2-8-15(13)14/h1-3,5-8H,4,10-11,21H2
- Stored Murcko scaffold
- n1[nH]ccc1Cc2cccc3ccccc32
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
- 4
- 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
- 91.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.54
- 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 · 49645494