Molecule card · MolClass #30625
860752
860752: 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
- 860752Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30625
- InChIKey
- VBAVWASTSFNHBO-UHFFFAOYSA-N
- Canonical SMILES
- C1CCN(CC1)CCN2CC3CC=C(CC3(C2))Cl
- Standard InChI
- InChI=1S/C15H25ClN2/c16-15-5-4-13-11-18(12-14(13)10-15)9-8-17-6-2-1-3-7-17/h5,13-14H,1-4,6-12H2
- Stored Murcko scaffold
- C1=CCC2CN(CCN3CCCCC3)CC2C1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 6.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.826 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.987
- 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 · 860752