Molecule card · MolClass #28612
14725413
14725413: 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
- 14725413Antifungal Pump Inhibitors · compound_name14725413Mitochondrial Fusion · compound_name
- MolClass ID
- 28612
- InChIKey
- PTZHSPUSMKLXAU-UHFFFAOYSA-N
- Canonical SMILES
- CC2CC1(NC(=O)NC1(=O))(C(C)CN2(C))
- Standard InChI
- InChI=1S/C10H17N3O2/c1-6-5-13(3)7(2)4-10(6)8(14)11-9(15)12-10/h6-7H,4-5H2,1-3H3,(H2,11,12,14,15)
- Stored Murcko scaffold
- [CH]1N[CH]C2(N1)CCNCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.017
- 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 · 14725413
Mitochondrial Fusion
Dataset #19 · 14725413