Molecule card · MolClass #12498

1411470

1411470: 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: 12498
InChIKey: FJBHRLLBYOCHFW-UHFFFAOYSA-N
Canonical SMILES: Cc2c(CCCN)c1ccccc1n2c3ccccc3
Standard InChI: InChI=1S/C18H20N2/c1-14-16(11-7-13-19)17-10-5-6-12-18(17)20(14)15-8-3-2-4-9-15/h2-6,8-10,12H,7,11,13,19H2,1H3
Stored Murcko scaffold: c1ccc(cc1)-n2ccc3ccccc32

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.

1913824#12513
1915267#12720
26670883#28268
24805898#28535
17385981#32634
49649434#33039
14741937#41604
14727753#41807
24819644#47739
[O-][N+](=O)c1c(C=CN(C)C)n(c2ccc(OC)cc2)c2c(CN(C)C)c(O)ccc21#151241
CCOC(=O)c1c(C)n(c2ccccc2)c2ccc(O)cc21#154342

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 264.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.396; 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 · 1411470