Molecule card · MolClass #33647
24811576
24811576: 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
- 24811576Antifungal Pump Inhibitors · compound_name24811576Mitochondrial Fusion · compound_name
- MolClass ID
- 33647
- InChIKey
- NUTKDKOBEZILND-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(C)c3ccc1c(C)c(C)n(C)c1c3(n2)
- Standard InChI
- InChI=1S/C16H18N2/c1-9-8-10(2)17-15-13(9)6-7-14-11(3)12(4)18(5)16(14)15/h6-8H,1-5H3
- Stored Murcko scaffold
- n1cccc2ccc3cc[nH]c3c12
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.
- 146724-32-5#2820
- 233-88-5#5169
- 146724-31-4#7006
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.751
- 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 · 24811576
Mitochondrial Fusion
Dataset #19 · 24811576