Molecule card · MolClass #26950
14729605
14729605: 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
- 14729605Antifungal Pump Inhibitors · compound_name14729605Mitochondrial Fusion · compound_name
- MolClass ID
- 26950
- InChIKey
- BTXROBZDLNQXQQ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCNc2nc(NCCCO)c(C#N)c1CCN(C)Cc12
- Standard InChI
- InChI=1S/C18H29N5O/c1-3-4-5-8-20-18-16-13-23(2)10-7-14(16)15(12-19)17(22-18)21-9-6-11-24/h24H,3-11,13H2,1-2H3,(H2,20,21,22)
- Stored Murcko scaffold
- n1ccc2c(c1)CNCC2
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.
- 17512094#36159
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.456 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.835
- 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 · 14729605
Mitochondrial Fusion
Dataset #19 · 14729605