Molecule card · MolClass #429

LOPAC 00884

LOPAC 00884: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: SB 415286Compound induced Neuronal Stem Cell Differentiation · compound_name
4210951P.falciparum Sensitivity · compound_name
49674511Antifungal Pump Inhibitors · compound_name
MolClass ID: 429
InChIKey: PQCXVIPXISBFPN-UHFFFAOYSA-N
Canonical SMILES: Oc1ccc(cc1Cl)NC=3C(=O)NC(=O)C=3(c2ccccc2N(=O)=O)
Standard InChI: InChI=1S/C16H10ClN3O5/c17-10-7-8(5-6-12(10)21)18-14-13(15(22)19-16(14)23)9-3-1-2-4-11(9)20(24)25/h1-7,21H,(H2,18,19,22,23)
Stored Murcko scaffold: c1ccc(cc1)Nc2c[nH]cc2-c3ccccc3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.721 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.256; 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.

Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 444
P.falciparum Sensitivity
Dataset #8 · 4210951
Antifungal Pump Inhibitors
Dataset #18 · 49674511