Molecule card · MolClass #3981

NOCAS_M426

NOCAS_M426: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 3981
InChIKey: VDBHOHJWUDKDRW-UHFFFAOYSA-N
Canonical SMILES: CC(=O)c1cc2c(cc1(C))C(C)(C)C(C)C2(C)(C)
Standard InChI: InChI=1S/C17H24O/c1-10-8-14-15(9-13(10)11(2)18)17(6,7)12(3)16(14,4)5/h8-9,12H,1-7H3
Stored Murcko scaffold: c1ccc2c(c1)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.

LOPAC 00339#82
LOPAC 00124#648
LOPAC 00323#1123
68140-48-7#4891
13171-00-1#6235
116-66-5#7570
24821314#26333
26727760#29279
56463266#29485
17413900#33885
Cl.CC(C)NC(C)C(O)COc1ccc(C)c2CCCc21#153634
CCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1.OC(=O)C=CC(O)=O#153751
Cc1ccc(OCC(=O)NN)c2CCCc12#154750

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 17.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 244.372 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.569; 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_M426
Ames Categorization
Dataset #6 · 15323-35-0