Molecule card · MolClass #4013

NOCAS_M58

NOCAS_M58: 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: 4013
InChIKey: QHKJQSUMJUIIAA-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C12(OC2(C)(C(OC1(=O))C(C)C))
Standard InChI: InChI=1S/C10H14O5/c1-5(2)6-9(3)10(15-9,7(11)13-4)8(12)14-6/h5-6H,1-4H3
Stored Murcko scaffold: O1[CH]C2OC2C1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 65.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 214.216 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.531; 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_M58
Ames Categorization
Dataset #6 · 142438-59-3