Molecule card · MolClass #7013

77784-21-5

77784-21-5: 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: 7013
InChIKey: TVMABCBARSLKAA-UHFFFAOYSA-N
Canonical SMILES: COc5ccc2c(cc4c3c(cc1OCOc1c23)C(=O)C(=O)N4(C))c5(OC)
Standard InChI: InChI=1S/C20H15NO6/c1-21-12-6-10-9(4-5-13(24-2)18(10)25-3)16-15(12)11(17(22)20(21)23)7-14-19(16)27-8-26-14/h4-7H,8H2,1-3H3
Stored Murcko scaffold: n1ccc2cc3OCOc3c4c5ccccc5cc1c24

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.

475-75-2#6696
23740-25-2#7332

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.578; 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 · 77784-21-5
Ames Categorization
Dataset #6 · 77784-21-5