Molecule card · MolClass #30525
24813975
24813975: 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
- 24813975Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30525
- InChIKey
- RMWNLJAELRCTTO-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(C)c3C(=O)N(CC(=O)NC1CCCC1)Sc3(n2)
- Standard InChI
- InChI=1S/C15H19N3O2S/c1-9-7-10(2)16-14-13(9)15(20)18(21-14)8-12(19)17-11-5-3-4-6-11/h7,11H,3-6,8H2,1-2H3,(H,17,19)
- Stored Murcko scaffold
- n1cccc2[CH]N(Sc12)C[CH]NC3CCCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.835
- 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 · 24813975