Molecule card · MolClass #17601

1975564

1975564: 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: 17601
InChIKey: STTITXBGKXWPOC-QSAWGAGVSA-N
Canonical SMILES: O=C4C(=CC1CCCNC1)SC(=Nc2ccccc2)N4(C3CCCCC3)
Standard InChI: InChI=1S/C21H21N3OS/c25-20-19(14-16-8-7-13-22-15-16)26-21(23-17-9-3-1-4-10-17)24(20)18-11-5-2-6-12-18/h1,3-4,7-10,13-15,18H,2,5-6,11-12H2/b19-14+,23-21+
Stored Murcko scaffold: n1cccc(c1)C=C2SC(=Nc3ccccc3)N([CH]2)C4CCCCC4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.478 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.986; 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 · 1975564