Molecule card · MolClass #15968

1121035

1121035: 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

MolClass ID: 15968
InChIKey: MLBWCOUINNPRCX-UHFFFAOYSA-N
Canonical SMILES: COc4cc(c(C)cc4(NC(=O)c2c(C)c1C(=O)N(CNc1s2)CC(=O)Nc3ccc(C)c(c3)Cl))Cl
Standard InChI: InChI=1S/C25H22Cl2N4O4S/c1-12-5-6-15(8-16(12)26)29-20(32)10-31-11-28-24-21(25(31)34)14(3)22(36-24)23(33)30-18-7-13(2)17(27)9-19(18)35-4/h5-9,11H,10H2,1-4H3,(H,29,32)(H,30,33)
Stored Murcko scaffold: N1=CN([CH]c2cc(sc12)[CH]Nc3ccccc3)C[CH]Nc4ccccc4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 545.439 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.327; 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.

Auto-fluorescence Prediction
Dataset #13 · 1121035