Molecule card · MolClass #13258

1530676

1530676: 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: 13258
InChIKey: KEUFFISILHOPIT-UHFFFAOYSA-N
Canonical SMILES: CCCCC2C(CCC)C(=N)c1ccccc1N2(C)
Standard InChI: InChI=1S/C17H24N2/c1-4-6-11-15-13(9-5-2)17(18)14-10-7-8-12-16(14)19(15)3/h7-8,10,12,18H,4-6,9,11H2,1-3H3
Stored Murcko scaffold: c1ccc2NC=C[CH]c2c1

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.

1134172#13131
1660304#13189
1918624#13216
124971196#25179
24817105#26916
26728094#28127
857667#30054
17513804#31167
7973090#32221
24827384#37996
14728902#38058
860244#47931
CCOC(=O)C1=CNc2c(F)cccc2C1=O#154181

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 23.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 256.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.945; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1530676