Molecule card · MolClass #35259
14740302
14740302: 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
- 14740302Antifungal Pump Inhibitors · compound_name14740302Mitochondrial Fusion · compound_name
- MolClass ID
- 35259
- InChIKey
- BIRKNZFOCYENDR-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2c(cc1(OC))C7(Nc4c2c(nn4(c3ccccc3))c5ccccc5)(C(=O)Nc6ccccc67)
- Standard InChI
- InChI=1S/C31H24N4O3/c1-37-25-17-21-23(18-26(25)38-2)31(22-15-9-10-16-24(22)32-30(31)36)33-29-27(21)28(19-11-5-3-6-12-19)34-35(29)20-13-7-4-8-14-20/h3-18,33H,1-2H3,(H,32,36)
- Stored Murcko scaffold
- n1c(-c2ccccc2)c3-c4ccccc4C5([CH]Nc6ccccc65)Nc3n1-c7ccccc7
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 500.548 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.522
- 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 · 14740302
Mitochondrial Fusion
Dataset #19 · 14740302