Molecule card · MolClass #3449

NOCAS_M271

NOCAS_M271: 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: 3449
InChIKey: RACGRCLGVYXIAO-UHFFFAOYSA-N
Canonical SMILES: CCC2(O)(CC(O)c1c(O)c3C(=O)c4c(O)cccc4(C(=O)c3(cc1C2(C(=O)OC))))
Standard InChI: InChI=1S/C22H20O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,13,17,23-24,27,29H,3,8H2,1-2H3
Stored Murcko scaffold: c1ccc2cc3cc4c(cc3cc2c1)CCCC4

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.

24385-10-2#3183
52744-22-6#4314
21794-55-8#5178
21794-55-8#8990
CCC1(O)CC(O)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OC#155607

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.807; 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 · NOCAS_M271
Ames Categorization
Dataset #6 · 16234-96-1