Molecule card · MolClass #29229
24824372
24824372: 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
- 24824372Antifungal Pump Inhibitors · compound_name24824372Mitochondrial Fusion · compound_name
- MolClass ID
- 29229
- InChIKey
- IZUYABJCNMAGBM-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCCc2nc3c(cc12)C(O)Oc4c5ccccc5(ccc34)
- Standard InChI
- InChI=1S/C20H15NO3/c22-17-7-3-6-16-14(17)10-15-18(21-16)13-9-8-11-4-1-2-5-12(11)19(13)24-20(15)23/h1-2,4-5,8-10,20,23H,3,6-7H2
- Stored Murcko scaffold
- n1c2-c3ccc4ccccc4c3OCc2cc5[CH]CCCc15
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.199
- 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 · 24824372
Mitochondrial Fusion
Dataset #19 · 24824372