Molecule card · MolClass #18077
1567575
1567575: 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
- 18077
- InChIKey
- HUNOZVPIASZIRL-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(C)c(NC(=O)C1CCCCN1(N))c(C)c2
- Standard InChI
- InChI=1S/C15H23N3O/c1-10-8-11(2)14(12(3)9-10)17-15(19)13-6-4-5-7-18(13)16/h8-9,13H,4-7,16H2,1-3H3,(H,17,19)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C2NCCCC2
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.
- Bupivacaine hydrochloride#1751
- 103301299#25317
- 863120#35466
- Cl.CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C#155428
- Cc1cccc(C)c1NC(=O)C1CCCCN1C.Cl#155967
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.837
- 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 · 1567575