Molecule card · MolClass #29147
24789317
24789317: 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
- 24789317Antifungal Pump Inhibitors · compound_name24789317Mitochondrial Fusion · compound_name
- MolClass ID
- 29147
- InChIKey
- WGGNKLWMPCYJNG-FCDQGJHFSA-N
- Canonical SMILES
- COc1cc2CCN3C(CCC(C#N)=C3(c2(cc1(OC))))=NC(=O)c4ccco4
- Standard InChI
- InChI=1S/C21H19N3O4/c1-26-17-10-13-7-8-24-19(23-21(25)16-4-3-9-28-16)6-5-14(12-22)20(24)15(13)11-18(17)27-2/h3-4,9-11H,5-8H2,1-2H3/b23-19+
- Stored Murcko scaffold
- N([CH]c1occc1)=C2N3C(=CCC2)c4ccccc4CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.312
- 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 · 24789317
Mitochondrial Fusion
Dataset #19 · 24789317