Molecule card · MolClass #29567
3711821
3711821: 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
- 3711821Antifungal Pump Inhibitors · compound_name3711821Mitochondrial Fusion · compound_name
- MolClass ID
- 29567
- InChIKey
- GPJAFDRFLJPTNU-UHFFFAOYSA-N
- Canonical SMILES
- N#CC=2C(=O)C(c1ccccc1)N3c4ccccc4(C(=O)NC=23)
- Standard InChI
- InChI=1S/C18H11N3O2/c19-10-13-16(22)15(11-6-2-1-3-7-11)21-14-9-5-4-8-12(14)18(23)20-17(13)21/h1-9,15H,(H,20,23)
- Stored Murcko scaffold
- c1ccc(cc1)C2[CH]C=C3N[CH]c4ccccc4N32
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.557
- 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 · 3711821
Mitochondrial Fusion
Dataset #19 · 3711821