Molecule card · MolClass #29296
24807138
24807138: 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
- 24807138Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29296
- InChIKey
- FVNGKHVKDJDONU-CLFYSBASSA-N
- Canonical SMILES
- CCN2C(C)=C(C)SC2(=C1C(=O)N(N)C(=S)S1)
- Standard InChI
- InChI=1S/C10H13N3OS3/c1-4-12-5(2)6(3)16-9(12)7-8(14)13(11)10(15)17-7/h4,11H2,1-3H3/b9-7-
- Stored Murcko scaffold
- [N]1[CH]SC([CH]1)=C2SC=CN2
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.
- 850272#38868
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 132.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.981
- 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 · 24807138