Molecule card · MolClass #30597
22412668
22412668: 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
- 22412668Antifungal Pump Inhibitors · compound_name22412668Mitochondrial Fusion · compound_name
- MolClass ID
- 30597
- InChIKey
- QRVPTSZEZWROEV-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2C(=O)c3ccccc3(Cc2(c1(O)))
- Standard InChI
- InChI=1S/C15H12O3/c1-18-13-7-6-11-12(15(13)17)8-9-4-2-3-5-10(9)14(11)16/h2-7,17H,8H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)[CH]c3ccccc3C2
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.
- 3571-31-1#2579
- 3022-61-5#3604
- 1143-38-0#3642
- 75464-10-7#3820
- 75464-11-8#4730
- 90-44-8#5269
- 6313-44-6#8777
- Cc1cc(O)c2C(=O)c3c(O)cccc3Cc2c1#156332
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.255 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.55
- 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 · 22412668
Mitochondrial Fusion
Dataset #19 · 22412668