Molecule card · MolClass #16835

3038861

3038861: 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: 16835
InChIKey: PTONMXOBAZZOAZ-UHFFFAOYSA-N
Canonical SMILES: CCCNC(=O)CN3CNc2c(c(C)c(C(=O)NCCCN1CCOCC1)s2)C3(=O)
Standard InChI: InChI=1S/C20H29N5O4S/c1-3-5-21-15(26)12-25-13-23-19-16(20(25)28)14(2)17(30-19)18(27)22-6-4-7-24-8-10-29-11-9-24/h13H,3-12H2,1-2H3,(H,21,26)(H,22,27)
Stored Murcko scaffold: N1=CN[CH]c2cc(sc12)[CH]NCCCN3CCOCC3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.542 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.29; 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 · 3038861