Molecule card · MolClass #13002

1917440

1917440: 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

MolClass ID: 13002
InChIKey: RVTSCQRWSIDRJL-QQQPHYRHSA-N
Canonical SMILES: COc1cc(cc(OC)c1(OC))C(=O)NN=C(C)C=Cc2ccccc2
Standard InChI: InChI=1S/C20H22N2O4/c1-14(10-11-15-8-6-5-7-9-15)21-22-20(23)16-12-17(24-2)19(26-4)18(13-16)25-3/h5-13H,1-4H3,(H,22,23)/b11-10+,21-14+
Stored Murcko scaffold: N(=CC=Cc1ccccc1)N[CH]c2ccccc2

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.

3551957#12057
3552041#12061
[O-][N+](=O)c1ccccc1C(=O)NN=CC(Br)=Cc1ccccc1#152270

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 69.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.056; 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.

Xenopus Actin Polymerization
Dataset #12 · 1917440