Molecule card · MolClass #12983

1526252

1526252: 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: 12983
InChIKey: FNKTUJOPVMRUQM-UHFFFAOYSA-N
Canonical SMILES: Oc1ccc(cc1)C5Nc3ccc2NCCCc2c3C=4CCCC(=O)C=45
Standard InChI: InChI=1S/C22H18N2O2/c25-14-8-6-13(7-9-14)22-21-16(3-1-5-19(21)26)20-15-4-2-12-23-17(15)10-11-18(20)24-22/h2,4,6-12,22,24-25H,1,3,5H2
Stored Murcko scaffold: n1cccc2c1ccc3NC(c4ccccc4)C=5[CH]CCCC5c32

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.

1356818#12968
1125849#13003
1184058#13019
1788896#16378
24786861#39403
852942#40129
14722454#41998
24791769#47683
COC(=O)c1ccc(cc1)C1Nc2ccc3ncccc3c2C2CCCC(=O)C1=2#153449

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.391 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.192; 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 · 1526252