Molecule card · MolClass #4878

NOCAS_M349

NOCAS_M349: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 4878
InChIKey: NNBZCPXTIHJBJL-UHFFFAOYSA-N
Canonical SMILES: C1CCC2CCCCC2(C1)
Standard InChI: InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2
Stored Murcko scaffold: C1CCC2CCCCC2C1

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.

29350-73-0#2409
16423-19-1#5134
16423-19-1#7496
1524576#15610
26657973#26865
24824011#27111
CC(=O)C=CC1C(C)(O)CCC2C(C)(C)CCCC21C#155674
CC(C=C)=CCC1C(C)(O)CCC2C(C)(C)CCCC21C#156320

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 0 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 138.25 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.228; 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.

Toxicity Benchmark
Dataset #5 · NOCAS_M349
Ames Categorization
Dataset #6 · 91-17-8