Molecule card · MolClass #27112
847903
847903: 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
- 847903Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27112
- InChIKey
- UQVFPELVKBDQIB-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)C4=Nc2nonc2c5nc3ccccc3n45
- Standard InChI
- InChI=1S/C16H9N5O/c1-2-6-10(7-3-1)15-18-14-13(19-22-20-14)16-17-11-8-4-5-9-12(11)21(15)16/h1-9H
- Stored Murcko scaffold
- n1onc-2c1N=C(c3ccccc3)n4c2nc5ccccc54
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.935
- 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 · 847903