Molecule card · MolClass #9138

SB-222200

SB-222200: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: SB-222200Blood Brain Barrier · compound_name
6604009P.falciparum Sensitivity · compound_name
MolClass ID: 9138
InChIKey: MQNYRKWJSMQECI-QFIPXVFZSA-N
Canonical SMILES: CCC(NC(=O)C2C(C)C(Nc1ccccc12)c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C26H24N2O/c1-3-22(19-12-6-4-7-13-19)28-26(29)24-18(2)25(20-14-8-5-9-15-20)27-23-17-11-10-16-21(23)24/h4-17,22H,3H2,1-2H3,(H,28,29)/t22-/m0/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
skb_a#9321
skb_c#9322
skb-d#9323
skb-e#9324
6604858#9538

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.483 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.708; 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.

Blood Brain Barrier
Dataset #7 · SB-222200
P.falciparum Sensitivity
Dataset #8 · 6604009