Molecule card · MolClass #28844
24818649
24818649: 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
- 24818649Antifungal Pump Inhibitors · compound_name24818649Mitochondrial Fusion · compound_name
- MolClass ID
- 28844
- InChIKey
- QQLIGFIRYSYSTI-UHFFFAOYSA-N
- Canonical SMILES
- Oc1cc(c(nn1)c2ccccc2)N3CCCC3
- Standard InChI
- InChI=1S/C14H15N3O/c18-13-10-12(17-8-4-5-9-17)14(16-15-13)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,15,18)
- Stored Murcko scaffold
- n1nc(-c2ccccc2)c(cc1)N3CCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.289 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.126
- 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 · 24818649
Mitochondrial Fusion
Dataset #19 · 24818649