Molecule card · MolClass #28799
17411626
17411626: 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
- 17411626Antifungal Pump Inhibitors · compound_name17411626Mitochondrial Fusion · compound_name
- MolClass ID
- 28799
- InChIKey
- PTLNYAIIUWITKU-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)C4C(C(=O)C2CC2)N3C=C(C#N)C=CC3C4(C#N)(C#N)
- Standard InChI
- InChI=1S/C23H20N4O2/c1-2-29-18-8-6-16(7-9-18)20-21(22(28)17-4-5-17)27-12-15(11-24)3-10-19(27)23(20,13-25)14-26/h3,6-10,12,17,19-21H,2,4-5H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)C2CC3C=CC=CN3C2[CH]C4CC4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.062
- 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 · 17411626
Mitochondrial Fusion
Dataset #19 · 17411626