Molecule card · MolClass #29380
4242071
4242071: 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
- 4242071Antifungal Pump Inhibitors · compound_name4242071Mitochondrial Fusion · compound_name
- MolClass ID
- 29380
- InChIKey
- KMJGFJQRZBEAOQ-UHFFFAOYSA-N
- Canonical SMILES
- OCCNc1cc(ncn1)n3nc(cc3(c2ccccc2))c4ccccc4
- Standard InChI
- InChI=1S/C21H19N5O/c27-12-11-22-20-14-21(24-15-23-20)26-19(17-9-5-2-6-10-17)13-18(25-26)16-7-3-1-4-8-16/h1-10,13-15,27H,11-12H2,(H,22,23,24)
- Stored Murcko scaffold
- n1cnc(cc1)-n2nc(cc2-c3ccccc3)-c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.074
- 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 · 4242071
Mitochondrial Fusion
Dataset #19 · 4242071