Molecule card · MolClass #17003

2063384

2063384: 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: 17003
InChIKey: MLGCGZNEHULXEA-UHFFFAOYSA-N
Canonical SMILES: Oc1ccc(cc1C(=O)C2CNN(C2)C(Nc3ccccc3)=S)Cl
Standard InChI: InChI=1S/C17H12ClN3O2S/c18-12-6-7-15(22)14(8-12)16(23)11-9-19-21(10-11)17(24)20-13-4-2-1-3-5-13/h1-10,22H,(H,20,24)
Stored Murcko scaffold: n1cc([CH]c2ccccc2)cn1[CH]Nc3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.816 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.969; 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.

Auto-fluorescence Prediction
Dataset #13 · 2063384