Molecule card · MolClass #26398
24796035
24796035: 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
- 24796035Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26398
- InChIKey
- VSXYBFOEHRWGRA-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2c(c1)C=Nn3c4cc(ccc4(nc23))Cl
- Standard InChI
- InChI=1S/C14H8ClN3/c15-10-5-6-12-13(7-10)18-14(17-12)11-4-2-1-3-9(11)8-16-18/h1-8H
- Stored Murcko scaffold
- N1=Cc2ccccc2-c3nc4ccccc4n13
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.
- 848097#26421
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.687 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.965
- 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 · 24796035