Molecule card · MolClass #13389

1173064

1173064: 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: 13389
InChIKey: ISBHYNFQACUHBM-UHFFFAOYSA-N
Canonical SMILES: CCCNC2c3ccccc3(NC1CC(C)(C)CC(=O)C12)
Standard InChI: InChI=1S/C18H22N2O/c1-4-9-19-17-12-7-5-6-8-13(12)20-14-10-18(2,3)11-15(21)16(14)17/h5-8H,4,9-11H2,1-3H3,(H,19,20)
Stored Murcko scaffold: n1c2ccccc2cc3[CH]CCCc13

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.

1539897#13159
1388347#13168
1918467#13175
1918716#13239
1918745#13240
1920014#13435
14725006#41114
24836677#43311

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.381 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.452; 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 · 1173064