Molecule card · MolClass #28237
49671412
49671412: 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
- 49671412Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28237
- InChIKey
- CNIVMOUHLRLZOK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(N)c3c(cc1N2CCCC2)C(C)(C)CC3(C)(C)
- Standard InChI
- InChI=1S/C18H28N2/c1-12-14(20-8-6-7-9-20)10-13-15(16(12)19)18(4,5)11-17(13,2)3/h10H,6-9,11,19H2,1-5H3
- Stored Murcko scaffold
- c1cc2c(cc1N3CCCC3)CCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.78
- 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 · 49671412