Molecule card · MolClass #26109
7978011
7978011: 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
- 7978011Antifungal Pump Inhibitors · compound_name7978011Mitochondrial Fusion · compound_name
- MolClass ID
- 26109
- InChIKey
- KBEWMKWVRLHQLS-UHFFFAOYSA-N
- Canonical SMILES
- OCC24(COC3c1ccccc1C(OC2)N34)
- Standard InChI
- InChI=1S/C12H13NO3/c14-5-12-6-15-10-8-3-1-2-4-9(8)11(13(10)12)16-7-12/h1-4,10-11,14H,5-7H2
- Stored Murcko scaffold
- O1CC2N3C1c4ccccc4C3OC2
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.
- 14730438#36535
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
- 41.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 219.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.463
- 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 · 7978011
Mitochondrial Fusion
Dataset #19 · 7978011