Molecule card · MolClass #27909
843610
843610: 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
- 843610Antifungal Pump Inhibitors · compound_name843610Mitochondrial Fusion · compound_name
- MolClass ID
- 27909
- InChIKey
- ZZYNQNSYORMWBN-UHFFFAOYSA-N
- Canonical SMILES
- N#CCCCN2C(=O)ON=C2(c1ccccc1)
- Standard InChI
- InChI=1S/C12H11N3O2/c13-8-4-5-9-15-11(14-17-12(15)16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,9H2
- Stored Murcko scaffold
- n1ocnc1-c2ccccc2
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.
- Oxalamine citrate salt#1363
- 1987743#15254
- 3043026#15586
- 852003#47527
- 24794178#49561
- CD 02761#62020
- SPB 00514#63678
- [ClH-].NC(=[NH2+])SCc1onc(n1)c1ccc(Cl)cc1#150786
- CCN(CC)CCc1onc(n1)c1ccccc1.OC(=O)CC(O)(CC(O)=O)C(O)=O#155122
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.235 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.086
- 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 · 843610
Mitochondrial Fusion
Dataset #19 · 843610