Molecule card · MolClass #6128

148749-29-5

148749-29-5: 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: 6128
InChIKey: VCNUOYOAYWQUOJ-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OC2(CCC1C4C(CCC12(C))C3(C)(C6CC6(C(=O)C=C3C5(CC45)Cl)))(C(C)=O)
Standard InChI: InChI=1S/C25H31ClO4/c1-12(27)25(30-13(2)28)8-6-15-21-16(5-7-22(15,25)3)23(4)17-9-14(17)19(29)10-20(23)24(26)11-18(21)24/h10,14-18,21H,5-9,11H2,1-4H3
Stored Murcko scaffold: C=1[CH]C2CC2C3C1C4CC4C5C6CCCC6CCC35

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.965 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.9; 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.

Toxicity Benchmark
Dataset #5 · 148749-29-5