Molecule card · MolClass #33695
17409013
17409013: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17409013Antifungal Pump Inhibitors · compound_name17409013Mitochondrial Fusion · compound_name
- MolClass ID
- 33695
- InChIKey
- PARAOCMJPYLXNH-UHFFFAOYSA-N
- Canonical SMILES
- Nc2nn3c(O)c4CCCCc4(nc3(c2(N=Nc1ccccc1)))
- Standard InChI
- InChI=1S/C16H16N6O/c17-14-13(20-19-10-6-2-1-3-7-10)15-18-12-9-5-4-8-11(12)16(23)22(15)21-14/h1-3,6-7,23H,4-5,8-9H2,(H2,17,21)
- Stored Murcko scaffold
- N(=Nc1cnn2cc3c(nc12)CCCC3)c4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.73
- 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 · 17409013
Mitochondrial Fusion
Dataset #19 · 17409013