Molecule card · MolClass #15502
1984359
1984359: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4247900Antifungal Pump Inhibitors · compound_name4247900Mitochondrial Fusion · compound_name
- MolClass ID
- 15502
- InChIKey
- XGGWXDRQNGFDSY-XNHLSEOASA-N
- Canonical SMILES
- CC3CC(C)c4cc1c(ccn1C2OCC(O)C(O)C2(O))cc4(N3)
- Standard InChI
- InChI=1S/C18H20N2O4/c1-9-5-10(2)19-13-6-11-3-4-20(14(11)7-12(9)13)18-17(23)16(22)15(21)8-24-18/h3-7,15-18,21-23H,8H2,1-2H3/t15-,16-,17+,18?/m0/s1
- Stored Murcko scaffold
- n1cccc2cc3c(ccn3C4OCCCC4)cc12
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.775
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1984359
Antifungal Pump Inhibitors
Dataset #18 · 4247900
Mitochondrial Fusion
Dataset #19 · 4247900