Molecule card · MolClass #15455

1915281

1915281: 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: 15455
InChIKey: DDFDTKVBJLVALF-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c4c1CCCCc1sc4(NC(=O)CSc3nnnn3(c2ccccc2))
Standard InChI: InChI=1S/C20H21N5O3S2/c1-2-28-19(27)17-14-10-6-7-11-15(14)30-18(17)21-16(26)12-29-20-22-23-24-25(20)13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3,(H,21,26)
Stored Murcko scaffold: n1nc(SC[CH]Nc2sc3c(c2)CCCC3)n(n1)-c4ccccc4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 152.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 443.545 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.854; 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 · 1915281