Molecule card · MolClass #18442

1923491

1923491: 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: 18442
InChIKey: ICPCAFWEBHPKEN-MHWRWJLKSA-N
Canonical SMILES: Cc1cccc(c1)NCN3C(=O)C(=Cc2ccccc2Cl)SC3(=O)
Standard InChI: InChI=1S/C18H15ClN2O2S/c1-12-5-4-7-14(9-12)20-11-21-17(22)16(24-18(21)23)10-13-6-2-3-8-15(13)19/h2-10,20H,11H2,1H3/b16-10+
Stored Murcko scaffold: S1[CH]N([CH]C1=Cc2ccccc2)CNc3ccccc3

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.

1913326#11342
Fc1ccccc1C=C1SC(=O)N(CNc2cccc(Br)c2)C1=O#152338
COc1ccccc1NCN1C(=O)SC(=Cc2ccccc2Cl)C1=O#152340
[O-][N+](=O)c1cccc(NCN2C(=O)SC(=Cc3ccccc3Cl)C2=O)c1#152376
COC(=O)c1ccc(NCN2C(=O)SC(=Cc3ccccc3F)C2=O)cc1#152384
[O-][N+](=O)c1cccc(NCN2C(=S)SC(=Cc3ccccc3F)C2=O)c1#152413
COc1ccccc1C=C1SC(=S)N(CNc2ccccc2Cl)C1=O#153360

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.844 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.864; 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 · 1923491