Molecule card · MolClass #9542

6603999

6603999: 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: 6603999P.falciparum Sensitivity · compound_name
MolClass ID: 9542
InChIKey: BPVGSWDWIRIUME-UHFFFAOYSA-N
Canonical SMILES: Cc3cc4CCN(C(=O)Nc2ccnc1ccccc12)c4(cc3Cl)
Standard InChI: InChI=1S/C19H16ClN3O/c1-12-10-13-7-9-23(18(13)11-15(12)20)19(24)22-17-6-8-21-16-5-3-2-4-14(16)17/h2-6,8,10-11H,7,9H2,1H3,(H,21,22,24)
Stored Murcko scaffold: n1ccc(N[CH]N2c3ccccc3CC2)c4ccccc14

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.803 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.421; 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 · 6603999