Molecule card · MolClass #13667

1214658

1214658: 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: 13667
InChIKey: OADCOXYHCVXFPW-UHFFFAOYSA-N
Canonical SMILES: Oc4ccc(CCNC(=O)c3c1CCCCc1sc3(NC(=O)c2ccccc2))cc4
Standard InChI: InChI=1S/C24H24N2O3S/c27-18-12-10-16(11-13-18)14-15-25-23(29)21-19-8-4-5-9-20(19)30-24(21)26-22(28)17-6-2-1-3-7-17/h1-3,6-7,10-13,27H,4-5,8-9,14-15H2,(H,25,29)(H,26,28)
Stored Murcko scaffold: s1c(N[CH]c2ccccc2)c([CH]NCCc3ccccc3)c4c1CCCC4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.526 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.631; 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 · 1214658