Molecule card · MolClass #14976
1925591
1925591: 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
- 14976
- InChIKey
- MFKZMGIKZYMPME-LDADJPATSA-N
- Canonical SMILES
- CC(CC1CC=2CCCC(C)(C)C=2(CC1(C)(C)))=NO
- Standard InChI
- InChI=1S/C17H29NO/c1-12(18-19)9-14-10-13-7-6-8-16(2,3)15(13)11-17(14,4)5/h14,19H,6-11H2,1-5H3/b18-12+
- Stored Murcko scaffold
- C12=C(CCCC1)CCCC2
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.
- 14740656#28530
- 14724901#51841
- CC1CC2CCCC(C)(C)C=2CC1C=NNC(N)=S#152468
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.351
- 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 · 1925591