Molecule card · MolClass #32856
24813103
24813103: 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
- 24813103Antifungal Pump Inhibitors · compound_name24813103Mitochondrial Fusion · compound_name
- MolClass ID
- 32856
- InChIKey
- GLMBLAKMEVSUAQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(cc(OC)c1(OC))C4CC(=O)NC3=C4(C(=O)N=C2C(C)=CC=CN23)
- Standard InChI
- InChI=1S/C21H21N3O5/c1-11-6-5-7-24-19(11)23-21(26)17-13(10-16(25)22-20(17)24)12-8-14(27-2)18(29-4)15(9-12)28-3/h5-9,13H,10H2,1-4H3,(H,22,25)
- Stored Murcko scaffold
- N=1[CH]C2=C(N[CH]CC2c3ccccc3)N4C=CC=CC14
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.
- 24781853#40634
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.577
- 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 · 24813103
Mitochondrial Fusion
Dataset #19 · 24813103