Molecule card · MolClass #26718
26725206
26725206: 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
- 26725206Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26718
- InChIKey
- VVNHNVPAMXLJOR-UHFFFAOYSA-N
- Canonical SMILES
- CCC4ON(C(C)C)C1C4(Cn2c3ccccc3(nc12))
- Standard InChI
- InChI=1S/C16H21N3O/c1-4-14-11-9-18-13-8-6-5-7-12(13)17-16(18)15(11)19(20-14)10(2)3/h5-8,10-11,14-15H,4,9H2,1-3H3
- Stored Murcko scaffold
- n1c2ccccc2n3c1C4NOCC4C3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.705
- 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 · 26725206