Molecule card · MolClass #11908

2060091

2060091: 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: 11908
InChIKey: GKQMMZUXYRXFOH-YFCDWSCRSA-N
Canonical SMILES: CC(CC(O)C1OC1(C)(C))C2CCC3(C)(C4=CCC5C(C)(C)C(=O)CCC5(C)(C4(CCC23(C))))
Standard InChI: InChI=1S/C30H48O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31H,10-17H2,1-8H3/t18?,19-,20?,22?,23?,25?,28?,29-,30?/m0/s1
Stored Murcko scaffold: O1CC1CCCC2CCC3C4=CCC5C[CH]CCC5C4CCC32

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.

CC(CC(O)C1OC1(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C#155482

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 456.701 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.776; 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 · 2060091
Auto-fluorescence Prediction
Dataset #13 · 2060091