Molecule card · MolClass #31404
24812692
24812692: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24812692Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31404
- InChIKey
- ICVATKSRSADSOO-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1c(ccs1)NC(N(C)C2CCCCC2)=S
- Standard InChI
- InChI=1S/C14H20N2O2S2/c1-16(10-6-4-3-5-7-10)14(19)15-11-8-9-20-12(11)13(17)18-2/h8-10H,3-7H2,1-2H3,(H,15,19)
- Stored Murcko scaffold
- [N]([CH]Nc1cscc1)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.834
- 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 · 24812692