Molecule card · MolClass #29477
856300
856300: 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
- 856300Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29477
- InChIKey
- RFIMLYLCVQGXCD-UHFFFAOYSA-N
- Canonical SMILES
- Cn3c4ccncc4(nc3(c1ccc2ccccc2(n1)))
- Standard InChI
- InChI=1S/C16H12N4/c1-20-15-8-9-17-10-14(15)19-16(20)13-7-6-11-4-2-3-5-12(11)18-13/h2-10H,1H3
- Stored Murcko scaffold
- n1ccc2[nH]c(nc2c1)-c3nc4ccccc4cc3
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.514
- 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 · 856300