Molecule card · MolClass #28331
864213
864213: 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
- 864213Antifungal Pump Inhibitors · compound_name864213Mitochondrial Fusion · compound_name
- MolClass ID
- 28331
- InChIKey
- BCTGNAOVRTWBHY-UHFFFAOYSA-N
- Canonical SMILES
- Cc2oc(C)c3C=4OC(N)=C(C#N)C(c1ccccc1Cl)C=4(C=CC(=O)c23)
- Standard InChI
- InChI=1S/C21H15ClN2O3/c1-10-17-16(25)8-7-13-19(12-5-3-4-6-15(12)22)14(9-23)21(24)27-20(13)18(17)11(2)26-10/h3-8,19H,24H2,1-2H3
- Stored Murcko scaffold
- o1cc2[CH]C=CC3=C(OC=CC3c4ccccc4)c2c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.809 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.439
- 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 · 864213
Mitochondrial Fusion
Dataset #19 · 864213