Molecule card · MolClass #33957
7964758
7964758: 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
- 7964758Antifungal Pump Inhibitors · compound_name7964758Mitochondrial Fusion · compound_name
- MolClass ID
- 33957
- InChIKey
- BDOYTMGEJAWMSG-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C3N4CCCC4(C(=O)N3(c2cc(ccc2(OC))Cl))
- Standard InChI
- InChI=1S/C21H23ClN2O4/c1-26-17-9-7-14(22)12-16(17)24-20(23-10-4-5-15(23)21(24)25)13-6-8-18(27-2)19(11-13)28-3/h6-9,11-12,15,20H,4-5,10H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C3N(CCC3)C2c4ccccc4
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.872 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.391
- 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 · 7964758
Mitochondrial Fusion
Dataset #19 · 7964758