Molecule card · MolClass #6742

NOCAS_M194

NOCAS_M194: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 6742
InChIKey: LCFVJGUPQDGYKZ-UHFFFAOYSA-N
Canonical SMILES: CC(C)(c1ccc(cc1)OCC2CO2)c3ccc(cc3)OCC4CO4
Standard InChI: InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3
Stored Murcko scaffold: O(c1ccc(cc1)Cc2ccc(OCC3OC3)cc2)CC4OC4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 340.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.438; 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_M194
Ames Categorization
Dataset #6 · 1675-54-3
BetaCell Transdifferentiation
Dataset #11 · 361