Molecule card · MolClass #9538

6604858

6604858: 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: 6604858P.falciparum Sensitivity · compound_name
MolClass ID: 9538
InChIKey: IUMQXQJZIHWLIN-HSZRJFAPSA-N
Canonical SMILES: COC(=O)C(NC(=O)c2cc(nc1ccccc12)c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C25H20N2O3/c1-30-25(29)23(18-12-6-3-7-13-18)27-24(28)20-16-22(17-10-4-2-5-11-17)26-21-15-9-8-14-19(20)21/h2-16,23H,1H3,(H,27,28)/t23-/m1/s1
Stored Murcko scaffold: n1c2ccccc2c([CH]NCc3ccccc3)cc1-c4ccccc4

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 00704#182
LOPAC 00949#564
SB-222200#9138
skb_a#9321
skb_c#9322
skb-d#9323
skb-e#9324

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.439 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.837; 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 · 6604858