Molecule card · MolClass #17044

3117973

3117973: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 17044
InChIKey: PGZCJOPTDHWYES-MNLRITNHSA-N
Canonical SMILES: COC(=O)C1(C)(CCCC2(C)(c3ccc(cc3(CCC12))C(C)C))
Standard InChI: InChI=1S/C21H30O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18?,20?,21-/m0/s1
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.

20480-67-5#6769
2060034#11899
2060124#11914
2060126#11916
3173992#11923
2060424#15913
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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.462 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.872; 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 · 3117973