Molecule card · MolClass #25711
860924
860924: 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
- 860924Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25711
- InChIKey
- ZVQWGCNXRKYEIA-UHFFFAOYSA-N
- Canonical SMILES
- O=C3N=C1CCCN1c4c2CCCc2sc34
- Standard InChI
- InChI=1S/C12H12N2OS/c15-12-11-10(7-3-1-4-8(7)16-11)14-6-2-5-9(14)13-12/h1-6H2
- Stored Murcko scaffold
- N=1[CH]c2sc3c(c2N4C1CCC4)CCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 232.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.262
- 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 · 860924