Molecule card · MolClass #31257
24818914
24818914: 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
- 24818914Antifungal Pump Inhibitors · compound_name24818914Mitochondrial Fusion · compound_name
- MolClass ID
- 31257
- InChIKey
- KVNRVXAENSGBCT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3nc2ccccc2n3(OC(C)C(=O)O)
- Standard InChI
- InChI=1S/C17H16N2O4/c1-11(17(20)21)23-19-15-6-4-3-5-14(15)18-16(19)12-7-9-13(22-2)10-8-12/h3-11H,1-2H3,(H,20,21)
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1-c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.611
- 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 · 24818914
Mitochondrial Fusion
Dataset #19 · 24818914