Molecule card · MolClass #6769

20480-67-5

20480-67-5: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 6769
InChIKey: KFGROPZLGDSAPK-UHFFFAOYSA-N
Canonical SMILES: C1CCC3C(C1)CCc2ccccc23
Standard InChI: InChI=1S/C14H18/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1,3,5,7,12,14H,2,4,6,8-10H2
Stored Murcko scaffold: c1ccc2c(c1)CCC3CCCCC23

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.

2060034#11899
2060124#11914
2060126#11916
3173992#11923
2060424#15913
3117973#17044
ZINC03898589#23636
47195527#26754
26657927#27618
CC(=O)Oc1ccc2c(c1C(C)C)CCC1C(C)(C)CCCC21C#155500
CC(C)c1c(O)ccc2c1CCC1C(C)(C=O)CCCC21C#155501
CC(C)c1c(O)ccc2c1CCC1C(C)(C)CCCC21C#155503
CC12CCC(O)CC1CCc1ccccc12#155509
COC(=O)C1(C)CCCC2(C)c3ccc(O)c(C(C)C)c3CCC12#155540
CC(C)c1ccc2c(c1)CCC1C(C)(C(N)=O)CCCC21C#155703
CC(C)c1cc2c(c(O)c1O)C1(C(=O)O)CCCC(C)(C)C1CC2#155962
CC(C)c1ccc2c(c1)CCC1C(C)(CN)CCCC21C.O=S(=O)(O)O#155983
CC(C)c1c(O)ccc2c1CCC1C(C)(CO)CCCC12C#156235
Cc1ccc2CCC3C(C)(CCCC3(C)c2c1)C(O)=O#156319

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: 186.293 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.294; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 20480-67-5