Molecule card · MolClass #28390
7978305
7978305: 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
- 7978305Antifungal Pump Inhibitors · compound_name7978305Mitochondrial Fusion · compound_name
- MolClass ID
- 28390
- InChIKey
- UYFCDLRHIUOKBH-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Nc3c(O)ccc2oc(C)c(c1ccccc1)c23
- Standard InChI
- InChI=1S/C18H17NO4/c1-3-22-18(21)19-17-13(20)9-10-14-16(17)15(11(2)23-14)12-7-5-4-6-8-12/h4-10,20H,3H2,1-2H3,(H,19,21)
- Stored Murcko scaffold
- o1cc(-c2ccccc2)c3ccccc13
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.
- 1919421#13334
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.03
- 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 · 7978305
Mitochondrial Fusion
Dataset #19 · 7978305