Molecule card · MolClass #26955
3715145
3715145: 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
- 3715145Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26955
- InChIKey
- MBXPWGZGCVBITK-PYJOTRNSSA-N
- Canonical SMILES
- C=C(C)CN=C2N(N=Cc1ccco1)C(C)=CS2
- Standard InChI
- InChI=1S/C13H15N3OS/c1-10(2)7-14-13-16(11(3)9-18-13)15-8-12-5-4-6-17-12/h4-6,8-9H,1,7H2,2-3H3/b14-13-,15-8+
- Stored Murcko scaffold
- N(=Cc1occc1)N2[CH]SC=C2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.03
- 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 · 3715145