Molecule card · MolClass #2853

77784-22-6

77784-22-6: 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: 2853
InChIKey: HCKFFNXOLCSPAI-UHFFFAOYSA-N
Canonical SMILES: COc5ccc3c(cc1c4c(CCN1(C))cc2OCOc2c34)c5(OC)
Standard InChI: InChI=1S/C20H19NO4/c1-21-7-6-11-8-16-20(25-10-24-16)18-12-4-5-15(22-2)19(23-3)13(12)9-14(21)17(11)18/h4-5,8-9H,6-7,10H2,1-3H3
Stored Murcko scaffold: O1c2cc3c4c(cc5ccccc5c4c2OC1)NCC3

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: 1; 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: 40.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.37 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.048; 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 · 77784-22-6
Ames Categorization
Dataset #6 · 77784-22-6