Molecule card · MolClass #11911

2060117

2060117: 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: 11911
InChIKey: JZECOIINDLDHBV-BBRMVZONSA-N
Canonical SMILES: Cc3ccc2c(CCC1CC(=O)CCC12(C))c3
Standard InChI: InChI=1S/C16H20O/c1-11-3-6-15-12(9-11)4-5-13-10-14(17)7-8-16(13,15)2/h3,6,9,13H,4-5,7-8,10H2,1-2H3/t13-,16-/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)CCC3C[CH]CCC23

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.

COc1cccc2c1CCC1CC(=O)CCC21C#155498
COc1ccc2c(c1)C1(C)CCC(=O)CC1CC2#155499
Cc1ccc2c(c1)CCC1CC(=O)CCC21C#155538
COc1ccc2c(CCC3C(C)(C)C(=O)CCC32C)c1C(C)C#156328

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: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 17.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 228.33 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.458; 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.

BetaCell Transdifferentiation
Dataset #11 · 2060117
Auto-fluorescence Prediction
Dataset #13 · 2060117