Molecule card · MolClass #29408
49681812
49681812: 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
- 49681812Antifungal Pump Inhibitors · compound_name26719793Mitochondrial Fusion · compound_name
- MolClass ID
- 29408
- InChIKey
- BGOQGUHWXBGXJW-RHSMWYFYSA-N
- Canonical SMILES
- Oc3cc4CCC2NCc1ccccc1C2c4(cc3(O))
- Standard InChI
- InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17-/m1/s1
- Stored Murcko scaffold
- c1ccc2c(c1)CNC3CCc4ccccc4C23
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.
- LOPAC 00844#332
- 11601903#9500
- Cl.Oc1cc2CCC3NCc4ccccc4C3c2cc1O#153932
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.46
- 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 · 49681812
Mitochondrial Fusion
Dataset #19 · 26719793