Molecule card · MolClass #17801

1970901

1970901: 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: 17801
InChIKey: NRIQHJKRHFEMJW-IJODWYDQSA-N
Canonical SMILES: COc5ccccc5(N=C3N(C(=O)C(=C2C(=O)Nc1ccccc12)S3)c4ccccc4(OC))
Standard InChI: InChI=1S/C25H19N3O4S/c1-31-19-13-7-5-11-17(19)27-25-28(18-12-6-8-14-20(18)32-2)24(30)22(33-25)21-15-9-3-4-10-16(15)26-23(21)29/h3-14H,1-2H3,(H,26,29)/b22-21-,27-25-
Stored Murcko scaffold: N(c1ccccc1)=C2SC([CH]N2c3ccccc3)=C4[CH]Nc5ccccc54

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 457.503 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.809; 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 · 1970901