Molecule card · MolClass #28775
24817450
24817450: 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
- 24817450Antifungal Pump Inhibitors · compound_name24817450Mitochondrial Fusion · compound_name
- MolClass ID
- 28775
- InChIKey
- RPLJDKCSVMGBEK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1nnc(O)c2ccccc12)NCc3ccccc3
- Standard InChI
- InChI=1S/C17H15N3O2/c21-16(18-11-12-6-2-1-3-7-12)10-15-13-8-4-5-9-14(13)17(22)20-19-15/h1-9H,10-11H2,(H,18,21)(H,20,22)
- Stored Murcko scaffold
- n1nc(c2ccccc2c1)C[CH]NCc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.544
- 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 · 24817450
Mitochondrial Fusion
Dataset #19 · 24817450