Molecule card · MolClass #34055
24802683
24802683: 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
- 24802683Antifungal Pump Inhibitors · compound_name24802683Mitochondrial Fusion · compound_name
- MolClass ID
- 34055
- InChIKey
- CGCWCHZXSHGRTI-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)NC=C2C(=O)N(C)C(=O)N(C)C2(=O)
- Standard InChI
- InChI=1S/C12H19N5O3/c1-14-4-6-17(7-5-14)13-8-9-10(18)15(2)12(20)16(3)11(9)19/h8,13H,4-7H2,1-3H3
- Stored Murcko scaffold
- [N]1[CH][N][CH]C([CH]1)=CNN2CCNCC2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.476
- 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 · 24802683
Mitochondrial Fusion
Dataset #19 · 24802683