Molecule card · MolClass #15115
1330937
1330937: 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
- 3715997Antifungal Pump Inhibitors · compound_name3715997Mitochondrial Fusion · compound_name
- MolClass ID
- 15115
- InChIKey
- KHSMWQLOSRGSON-UHFFFAOYSA-N
- Canonical SMILES
- CCc1cc2C(=O)C(COc2(cc1(O)))n4cnc3ccccc34
- Standard InChI
- InChI=1S/C18H14N2O3/c1-2-11-7-12-17(8-16(11)21)23-9-15(18(12)22)20-10-19-13-5-3-4-6-14(13)20/h3-10,21H,2H2,1H3
- Stored Murcko scaffold
- n1cn(C2=COc3ccccc3[CH]2)c4ccccc14
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.467
- 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 · 1330937
Antifungal Pump Inhibitors
Dataset #18 · 3715997
Mitochondrial Fusion
Dataset #19 · 3715997