Molecule card · MolClass #17291

3030869

3030869: 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: 17291
InChIKey: JEFBEYAYFLKODG-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)N1CCc4c(C1)sc3c4(C(=O)N(Cc2ccccc2)C(=O)N3(CC(=O)NC(C)CC))
Standard InChI: InChI=1S/C25H30N4O5S/c1-4-16(3)26-20(30)15-29-23-21(18-11-12-27(14-19(18)35-23)25(33)34-5-2)22(31)28(24(29)32)13-17-9-7-6-8-10-17/h6-10,16H,4-5,11-15H2,1-3H3,(H,26,30)
Stored Murcko scaffold: [N]1Cc2sc3N[CH]N([CH]c3c2CC1)Cc4ccccc4

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 498.597 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.901; 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 · 3030869