Molecule card · MolClass #9500

11601903

11601903: 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: 11601903P.falciparum Sensitivity · compound_name
MolClass ID: 9500
InChIKey: BGOQGUHWXBGXJW-FBMWCMRBSA-N
Canonical SMILES: Oc3cc4CCC2NCc1ccccc1C2c4(cc3(O))
Standard InChI: InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14?,17-/m1/s1
Stored Murcko scaffold: c1ccc2c(c1)CNC3CCc4ccccc4C23

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 267.323 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.46; 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 · 11601903