Molecule card · MolClass #28078
4259997
4259997: 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
- 4259997Antifungal Pump Inhibitors · compound_name4259997Mitochondrial Fusion · compound_name
- MolClass ID
- 28078
- InChIKey
- MFNDQEWABKXRHX-UHFFFAOYSA-N
- Canonical SMILES
- CC=2C=C(c1ccccc1)c3c4c(cn3(N=2))C(=O)N(C)C(=O)N4(C)
- Standard InChI
- InChI=1S/C18H16N4O2/c1-11-9-13(12-7-5-4-6-8-12)16-15-14(10-22(16)19-11)17(23)21(3)18(24)20(15)2/h4-10H,1-3H3
- Stored Murcko scaffold
- n1cnc2c(c1)cn3nccc(-c4ccccc4)c23
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.5
- 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 · 4259997
Mitochondrial Fusion
Dataset #19 · 4259997