Molecule card · MolClass #17467

1969904

1969904: 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: 17467
InChIKey: OGTQQAKQMRRHEH-UHFFFAOYSA-N
Canonical SMILES: O=C(OCc2ccc(C#Cc1ccccc1)s2)N3CCN(CC3)C4CNCCN4
Standard InChI: InChI=1S/C22H20N4O2S/c27-22(26-14-12-25(13-15-26)21-16-23-10-11-24-21)28-17-20-9-8-19(29-20)7-6-18-4-2-1-3-5-18/h1-5,8-11,16H,12-15,17H2
Stored Murcko scaffold: C(#Cc1ccccc1)c2sc(cc2)CO[CH]N3CCN(c4nccnc4)CC3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.487 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.354; 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 · 1969904