Molecule card · MolClass #26816
14729630
14729630: 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
- 14729630Antifungal Pump Inhibitors · compound_name14729630Mitochondrial Fusion · compound_name
- MolClass ID
- 26816
- InChIKey
- DMIQLNLROAFXQY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)C(=O)N3C(N=C2C=CC=CN23)=S
- Standard InChI
- InChI=1S/C14H11N3OS/c1-10-5-4-6-11(9-10)13(18)17-14(19)15-12-7-2-3-8-16(12)17/h2-9H,1H3
- Stored Murcko scaffold
- N=1[CH]N([CH]c2ccccc2)N3C=CC=CC13
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.508
- 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 · 14729630
Mitochondrial Fusion
Dataset #19 · 14729630