Molecule card · MolClass #17841

1596274

1596274: 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: 17841
InChIKey: ZGHULPYIPMPTDH-UHFFFAOYSA-N
Canonical SMILES: CCN5C(=O)C(=C2C=Cc1ccccc1N2(CC))SC5(=C4C(=O)N(C3CCCCC3)C(=S)S4)
Standard InChI: InChI=1S/C25H27N3O2S3/c1-3-26-18-13-9-8-10-16(18)14-15-19(26)20-22(29)27(4-2)24(32-20)21-23(30)28(25(31)33-21)17-11-6-5-7-12-17/h8-10,13-15,17H,3-7,11-12H2,1-2H3
Stored Murcko scaffold: S1[CH]N([CH]C1=C2SC([CH]N2)=C3C=Cc4ccccc4N3)C5CCCCC5

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: 5; 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: 98.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.7 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.018; 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 · 1596274