Molecule card · MolClass #17432

1925856

1925856: 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: 17432
InChIKey: IUEFAURGOYWVMO-XDHOZWIPSA-N
Canonical SMILES: Cc1ccccc1N4C(=O)C(=Cc2cc(C)n(c2(C))C3CCCNC3)C(=O)NC4=S
Standard InChI: InChI=1S/C23H20N4O2S/c1-14-7-4-5-9-20(14)27-22(29)19(21(28)25-23(27)30)12-17-11-15(2)26(16(17)3)18-8-6-10-24-13-18/h4-13H,1-3H3,(H,25,28,30)/b19-12+
Stored Murcko scaffold: n1cccc(c1)-n2ccc(C=C3[CH]N[CH]N([CH]3)c4ccccc4)c2

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.497 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.615; 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 · 1925856