Molecule card · MolClass #28449
17408421
17408421: 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
- 17408421Antifungal Pump Inhibitors · compound_name17408421Mitochondrial Fusion · compound_name
- MolClass ID
- 28449
- InChIKey
- RRSVSZCVFFUXLN-UHFFFAOYSA-N
- Canonical SMILES
- C1CCCC(CC1)Nc3nnnn3(c2ccccc2)
- Standard InChI
- InChI=1S/C14H19N5/c1-2-5-9-12(8-4-1)15-14-16-17-18-19(14)13-10-6-3-7-11-13/h3,6-7,10-12H,1-2,4-5,8-9H2,(H,15,16,18)
- Stored Murcko scaffold
- n1nc(NC2CCCCCC2)n(n1)-c3ccccc3
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
- 4
- 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
- 55.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.311
- 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 · 17408421
Mitochondrial Fusion
Dataset #19 · 17408421