Molecule card · MolClass #24288

HMDB12287

HMDB12287: 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

Imported compound names: HMDB12287Metabolite Likeness · compound_name
MolClass ID: 24288
InChIKey: NKANXQFJJICGDU-OCEACIFDSA-O
Canonical SMILES: CCC(c1ccccc1)=C(c2ccccc2)c3ccc(cc3)OCC[N+](C)C
Standard InChI: InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/p+1/b26-25+
Stored Murcko scaffold: c1ccc(cc1)C=C(c2ccccc2)c3ccccc3

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.

LOPAC 00466#1119
Chlorotrianisene#1430
Clomiphene citrate (Z,E)#1668
115767-74-3#6675
10540-29-1#7161
115767-74-3#8834
Tamoxifen#9239
103628891#25177
103169566#25439
103169457#25440
AZM799#92780
AZM816#92797
CCC(c1ccccc1)=C(c1ccccc1)c1ccc(OCCN(C)C)cc1.OC(=O)CC(O)(CC(O)=O)C(O)=O#153800
CCN(CC)CCOc1ccc(cc1)C(=C(Cl)c1ccccc1)c1ccccc1.OC(=O)CC(O)(CC(O)=O)C(O)=O#155371
CN(C)CCOc1ccc(cc1)C(=C(CCCl)c1ccccc1)c1ccccc1.OC(=O)CC(O)(CC(O)=O)C(O)=O#156166

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 13.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.523 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.979; 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.

Metabolite Likeness
Dataset #15 · HMDB12287