Molecule card · MolClass #27681
857983
857983: 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
- 857983Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27681
- InChIKey
- HTLQIPSFRWPCRL-UHFFFAOYSA-N
- Canonical SMILES
- Oc3nc1ccccc1c4nc2C=CC=Cn2c34
- Standard InChI
- InChI=1S/C14H9N3O/c18-14-13-12(9-5-1-2-6-10(9)15-14)16-11-7-3-4-8-17(11)13/h1-8H,(H,15,18)
- Stored Murcko scaffold
- n1cc2c(nc3C=CC=Cn32)c4ccccc14
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.241 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.45
- 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 · 857983