Molecule card · MolClass #9552

6510278

6510278: 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: 6510278P.falciparum Sensitivity · compound_name
MolClass ID: 9552
InChIKey: WDXRGPWQVHZTQJ-XCTJHIRPSA-N
Canonical SMILES: CC=C2C(=O)CC3C4CCC1=CC(=O)CCC1(C)C4(CCC23(C))
Standard InChI: InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4+/t15?,17?,18?,20-,21+/m0/s1
Stored Murcko scaffold: C=1[CH]CCC2C1CCC3C4C[CH][CH]C4CCC23

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 00859#384
CC=C1C(=O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC21C#153937

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.086; 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.

P.falciparum Sensitivity
Dataset #8 · 6510278