Molecule card · MolClass #26444
22405080
22405080: 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
- 22405080Antifungal Pump Inhibitors · compound_name22405080Mitochondrial Fusion · compound_name
- MolClass ID
- 26444
- InChIKey
- IABOMDLOTCVEFQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(cc2C3C=CCC3(CNc12))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H14N2O2/c1-8-5-10(15(16)17)6-12-11-4-2-3-9(11)7-14-13(8)12/h2,4-6,9,11,14H,3,7H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)NCC3CC=CC23
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.
- 654089#10990
- 24823404#25997
- 850390#27638
- 49644894#30634
- 47194046#31066
- 22415016#46034
- 24798052#49483
- NC(=O)c1cccc2C3C=CCC3C(Nc21)C(O)=O#151058
- NS(=O)(=O)c1ccc2NC(C3CC=CC3c2c1)C(O)=O#151059
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.614
- 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 · 22405080
Mitochondrial Fusion
Dataset #19 · 22405080