Molecule card · MolClass #32176
14737385
14737385: 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
- 14737385Antifungal Pump Inhibitors · compound_name14737385Mitochondrial Fusion · compound_name
- MolClass ID
- 32176
- InChIKey
- PSIIUYQKJREXOJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C3C=4C(=NCCNC=4(C(=O)N3(c2ccccc2)))c5ccccc5
- Standard InChI
- InChI=1S/C26H23N3O/c1-18-12-14-20(15-13-18)25-22-23(19-8-4-2-5-9-19)27-16-17-28-24(22)26(30)29(25)21-10-6-3-7-11-21/h2-15,25,28H,16-17H2,1H3
- Stored Murcko scaffold
- N1=C(c2ccccc2)C3=C([CH]N(c4ccccc4)C3c5ccccc5)NCC1
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.
- 24789754#40557
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.481 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.074
- 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 · 14737385
Mitochondrial Fusion
Dataset #19 · 14737385