Molecule card · MolClass #30222
3716930
3716930: 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
- 3716930Antifungal Pump Inhibitors · compound_name3716930Mitochondrial Fusion · compound_name
- MolClass ID
- 30222
- InChIKey
- VYWSTUACGONHHG-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c2cc3C(COC(=O)Cn1cnnn1)=CC(=O)Oc3(cc2(C))
- Standard InChI
- InChI=1S/C17H18N4O4/c1-10(2)13-6-14-12(5-16(22)25-15(14)4-11(13)3)8-24-17(23)7-21-9-18-19-20-21/h4-6,9-10H,7-8H2,1-3H3
- Stored Murcko scaffold
- n1ncn(n1)C[CH]OCC2=C[CH]Oc3ccccc32
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.172
- 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 · 3716930
Mitochondrial Fusion
Dataset #19 · 3716930