Molecule card · MolClass #9430

11957689

11957689: 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: 11957689P.falciparum Sensitivity · compound_name
MolClass ID: 9430
InChIKey: FFUBTEITUNMMOK-FOCLMDBBSA-N
Canonical SMILES: CN=C3N=C(c1ccccc1)N(c2ccccc2)S3
Standard InChI: InChI=1S/C15H13N3S/c1-16-15-17-14(12-8-4-2-5-9-12)18(19-15)13-10-6-3-7-11-13/h2-11H,1H3/b16-15+
Stored Murcko scaffold: N=1[CH]SN(c2ccccc2)C1c3ccccc3

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 01217#999
Br.CN=C1SN(c2ccccc2)C(=N1)c1ccccc1#154075

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 267.35 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.297; 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 · 11957689