Molecule card · MolClass #18319

3118297

3118297: 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: 18319
InChIKey: JKMXXOBIEXDZTQ-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)C4Nn2c(nnc2SC4(C(=O)N3C(C)CCCC3(C)))c5ccccc5
Standard InChI: InChI=1S/C26H31N5O2S/c1-4-33-21-15-13-19(14-16-21)22-23(25(32)30-17(2)9-8-10-18(30)3)34-26-28-27-24(31(26)29-22)20-11-6-5-7-12-20/h5-7,11-18,22-23,29H,4,8-10H2,1-3H3
Stored Murcko scaffold: n1nc(-c2ccccc2)n3NC(c4ccccc4)C(Sc13)[CH]N5CCCCC5

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 477.624 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.275; 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 · 3118297