Molecule card · MolClass #27104
85147302
85147302: 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
- 85147302Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27104
- InChIKey
- VLZYXSQGILGQAI-UHFFFAOYSA-N
- Canonical SMILES
- CCNc3nc(C#N)nc2c3(ncn2(c1cc(F)cc(F)c1))
- Standard InChI
- InChI=1S/C14H10F2N6/c1-2-18-13-12-14(21-11(6-17)20-13)22(7-19-12)10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,18,20,21)
- Stored Murcko scaffold
- n1cnc2c(ncn2-c3ccccc3)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.
- 21314-05-6#8344
- 26666415#26047
- 7970826#37495
- 4249529#37719
- 7971925#38119
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.553
- 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 · 85147302