Molecule card · MolClass #11925

2060188

2060188: 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: 11925
InChIKey: QCVKYDNFSXDPSW-PVXCIBCQSA-N
Canonical SMILES: CC1CCC4(OC1)(OC5CC3C6CCC2CC(O)CCC2(C)C6(=CCC3(C)C5(C4(C))))
Standard InChI: InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h9,16-20,22-24,28H,5-8,10-15H2,1-4H3/t16?,17-,18?,19-,20?,22?,23?,24?,25?,26?,27?/m0/s1
Stored Murcko scaffold: O1CCCCC12OC3CC4C5C(=CCC4C3C2)C6CCCCC6CC5

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.

CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4=CCC3(C)C1C2C#156237

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.622 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.037; 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 · 2060188
Auto-fluorescence Prediction
Dataset #13 · 2060188