Molecule card · MolClass #16344

2060293

2060293: 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: 16344
InChIKey: HQKQRXZEXPXXIG-VNHGCOAGSA-N
Canonical SMILES: CC(=O)OC3(C)(CCC12(CC3(C(C)(C)C2(CCC1(C)))))
Standard InChI: InChI=1S/C17H28O2/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13+,14?,16-,17+/m1/s1
Stored Murcko scaffold: C1CC2CC3CCCC3(C1)C2

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.

CC1CCC2C(C)(C)C3CC12CCC3(C)O#155707
CC(=O)OC1(C)CCC23CC1C(C)(C)C2CCC3C#155712

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 264.404 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.916; 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 · 2060293