Molecule card · MolClass #27790
4242185
4242185: 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
- 4242185Antifungal Pump Inhibitors · compound_name4242185Mitochondrial Fusion · compound_name
- MolClass ID
- 27790
- InChIKey
- WKSLJOOEHUAOQL-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C=4Nc1nnnn1C(c2cccs2)C=4(C(=O)c3ccccc3)
- Standard InChI
- InChI=1S/C17H13N5O3S/c1-25-16(24)13-12(15(23)10-6-3-2-4-7-10)14(11-8-5-9-26-11)22-17(18-13)19-20-21-22/h2-9,14H,1H3,(H,18,19,21)
- Stored Murcko scaffold
- n1nc2NC=C([CH]c3ccccc3)C(c4sccc4)n2n1
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 127.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.72
- 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 · 4242185
Mitochondrial Fusion
Dataset #19 · 4242185