Molecule card · MolClass #11901

2120750

2120750: 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: 11901
InChIKey: DNVPQKQSNYMLRS-BQYQJAHWSA-N
Canonical SMILES: CC(C)C(C)C=CC(C)C2CCC3C4=CC=C1CC(O)CCC1(C)C4(CCC23(C))
Standard InChI: InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+
Stored Murcko scaffold: C=1C=C2C(CCC3CCCC23)C4C1CCCC4

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.

1952040#11436
HMDB00878#24258
CC(C)C(C)C=CC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC21C#155586
CC(=O)OC1CCC2(C)C(=CC=C3C2CCC2(C)C3CCC2C(C)C=CC(C)C(C)C)C1(C)C#155587

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 20.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.649 g/mol; CDK 2.12 · 2026-08-19
XLogP: 9.499; 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 · 2120750