Molecule card · MolClass #28387
26663883
26663883: 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
- 26663883Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28387
- InChIKey
- HHMQCIUDGARMHE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)c(c1)N3CN(CCC2=CCCCC2)CNC3=S
- Standard InChI
- InChI=1S/C19H27N3S/c1-15-8-9-16(2)18(12-15)22-14-21(13-20-19(22)23)11-10-17-6-4-3-5-7-17/h6,8-9,12H,3-5,7,10-11,13-14H2,1-2H3,(H,20,23)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]NCN(C2)CCC3=CCCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.505 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.112
- 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 · 26663883