Molecule card · MolClass #30023
24817206
24817206: 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
- 24817206Antifungal Pump Inhibitors · compound_name24817206Mitochondrial Fusion · compound_name
- MolClass ID
- 30023
- InChIKey
- NVVARISGDYLRPD-FRKPEAEDSA-N
- Canonical SMILES
- CON=CCC(=O)c2cnc(c1ccc(cc1)Cl)s2
- Standard InChI
- InChI=1S/C13H11ClN2O2S/c1-18-16-7-6-11(17)12-8-15-13(19-12)9-2-4-10(14)5-3-9/h2-5,7-8H,6H2,1H3/b16-7+
- Stored Murcko scaffold
- n1ccsc1-c2ccccc2
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.
- 24837644#42066
- 7969551#44445
- 3715833#45934
- 24820066#45992
- 4248926#46169
- 24817072#48400
- SPB 03738#58215
- 28576#82869
- CC(=NNC(N)=S)c1csc(-c2ccccc2)n1#150890
- CCOC(=O)c1sc(nc1O)c1ccc(C)cc1#154957
- NC(=NO)c1csc(n1)c1ccc(F)cc1F#154959
- CC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F#154965
- CCOC(=O)c1sc(nc1C(=O)OCC)c1ccccc1#155012
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.758 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.744
- 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 · 24817206
Mitochondrial Fusion
Dataset #19 · 24817206