Molecule card · MolClass #29869
24829497
24829497: 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
- 24829497Antifungal Pump Inhibitors · compound_name24829497Mitochondrial Fusion · compound_name
- MolClass ID
- 29869
- InChIKey
- XPRJOTJWWOYOCN-UHFFFAOYSA-N
- Canonical SMILES
- O=C2N=C1CCCCCN1c3ncccc23
- Standard InChI
- InChI=1S/C12H13N3O/c16-12-9-5-4-7-13-11(9)15-8-3-1-2-6-10(15)14-12/h4-5,7H,1-3,6,8H2
- Stored Murcko scaffold
- n1cccc2[CH]N=C3N(c12)CCCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 215.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.401
- 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 · 24829497
Mitochondrial Fusion
Dataset #19 · 24829497