Molecule card · MolClass #15665
1875410
1875410: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4261178Antifungal Pump Inhibitors · compound_name4261178Mitochondrial Fusion · compound_name
- MolClass ID
- 15665
- InChIKey
- CRWXYROJUWZFOO-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN3C(N)C(c2nc1ccccc1n2(C))SC3=S
- Standard InChI
- InChI=1S/C14H14N4S2/c1-3-8-18-12(15)11(20-14(18)19)13-16-9-6-4-5-7-10(9)17(13)2/h3-7H,1,8,15H2,2H3
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1C=3S[CH]NC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.42 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.125
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1875410
Antifungal Pump Inhibitors
Dataset #18 · 4261178
Mitochondrial Fusion
Dataset #19 · 4261178