Molecule card · MolClass #13801
3010279
3010279: 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
- MolClass ID
- 13801
- InChIKey
- HHZUZNRCLIAORL-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc2c(CCCN2(CC(O)CN1CCN(C)CC1))nc3(C)
- Standard InChI
- InChI=1S/C18H30N4O/c1-14-11-18-17(19-15(14)2)5-4-6-22(18)13-16(23)12-21-9-7-20(3)8-10-21/h11,16,23H,4-10,12-13H2,1-3H3
- Stored Murcko scaffold
- n1cccc2c1CCCN2CCCN3CCNCC3
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
- 5
- 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
- 42.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.757
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3010279