Molecule card · MolClass #26907
24823176
24823176: 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
- 24823176Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26907
- InChIKey
- BENOMNTXNYSUQX-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCC2(CC1)(C(C#N)=C(N)NC(=C2(C#N))S)
- Standard InChI
- InChI=1S/C12H15N5S/c1-17-4-2-12(3-5-17)8(6-13)10(15)16-11(18)9(12)7-14/h16,18H,2-5,15H2,1H3
- Stored Murcko scaffold
- C1=CC2(C=CN1)CCNCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.49
- 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 · 24823176