Molecule card · MolClass #30160
860893
860893: 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
- 860893Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30160
- InChIKey
- STUVWWKYSJGTJB-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)n4c(Cc2cccnc2)nc3cnccc34
- Standard InChI
- InChI=1S/C18H14N4/c1-2-6-15(7-3-1)22-17-8-10-20-13-16(17)21-18(22)11-14-5-4-9-19-12-14/h1-10,12-13H,11H2
- Stored Murcko scaffold
- n1ccc2c(nc(n2-c3ccccc3)Cc4cnccc4)c1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.448
- 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 · 860893