Molecule card · MolClass #32475
853149
853149: 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
- 853149Antifungal Pump Inhibitors · compound_name853149Mitochondrial Fusion · compound_name
- MolClass ID
- 32475
- InChIKey
- XUQYIHPJSZHBKB-UHFFFAOYSA-N
- Canonical SMILES
- O=C5C=CC=C6CC1CC(CN(C1)C(=O)NC34(CC2CC(CC(C2)C3)C4))N56
- Standard InChI
- InChI=1S/C22H29N3O2/c26-20-3-1-2-18-7-17-8-19(25(18)20)13-24(12-17)21(27)23-22-9-14-4-15(10-22)6-16(5-14)11-22/h1-3,14-17,19H,4-13H2,(H,23,27)
- Stored Murcko scaffold
- C1=C[CH]N2C(=C1)CC3CN([CH]NC45CC6CC(CC(C6)C4)C5)CC2C3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.485 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.462
- 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 · 853149
Mitochondrial Fusion
Dataset #19 · 853149