Molecule card · MolClass #9699

6128

6128: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 6128P.falciparum Sensitivity · compound_name
MolClass ID: 9699
InChIKey: AEMFNILZOJDQLW-QAGGRKNESA-N
Canonical SMILES: CC34(CCC2C(CCC1=CC(=O)CCC12(C))C4(CCC3(=O)))
Standard InChI: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
Stored Murcko scaffold: C=1[CH]CCC2C1CCC3C4CC[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 00661#37
LOPAC 00696#77
FORMESTANE#2232
CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2=O#154678
CC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CCC1=O#155960

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: 286.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.028; 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.

P.falciparum Sensitivity
Dataset #8 · 6128