Molecule card · MolClass #29001
17505073
17505073: 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
- 17505073Antifungal Pump Inhibitors · compound_name17505073Mitochondrial Fusion · compound_name
- MolClass ID
- 29001
- InChIKey
- AVECYPOPDCVQQE-UHFFFAOYSA-N
- Canonical SMILES
- COCCOC(=O)C1=C(C)NC(=O)NC1C=2C(=O)N3C=CC=C(C)C3(=NC=2Cl)
- Standard InChI
- InChI=1S/C18H19ClN4O5/c1-9-5-4-6-23-15(9)22-14(19)12(16(23)24)13-11(10(2)20-18(26)21-13)17(25)28-8-7-27-3/h4-6,13H,7-8H2,1-3H3,(H2,20,21,26)
- Stored Murcko scaffold
- N=1C=C([CH]N2C=CC=CC12)C3C=CN[CH]N3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.821 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.263
- 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 · 17505073
Mitochondrial Fusion
Dataset #19 · 17505073