Molecule card · MolClass #24769

8006-6604

8006-6604: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 8006-6604Compound aggregation · compound_name
MolClass ID: 24769
InChIKey: KYGCCJRAHIGYSX-UHFFFAOYSA-N
Canonical SMILES: CCCOc1ccc(cc1)N3C(=O)CC(NCCc2ccccc2)C3(=O)
Standard InChI: InChI=1S/C21H24N2O3/c1-2-14-26-18-10-8-17(9-11-18)23-20(24)15-19(21(23)25)22-13-12-16-6-4-3-5-7-16/h3-11,19,22H,2,12-15H2,1H3
Stored Murcko scaffold: c1ccc(cc1)N2[CH]CC([CH]2)NCCc3ccccc3

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.

COc1ccc(CCNC2CC(=O)N(C2=O)c2ccccc2F)cc1#152545

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.29; 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.

Compound aggregation
Dataset #16 · 8006-6604