Molecule card · MolClass #16856

3122126

3122126: 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: 16856
InChIKey: PLTWYBZCIGDWRD-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)N4CCN(CCCN3C(=O)c2c(ccs2)NC3(NN))CC4
Standard InChI: InChI=1S/C20H26N6O2S/c1-28-16-5-3-15(4-6-16)25-12-10-24(11-13-25)8-2-9-26-19(27)18-17(7-14-29-18)22-20(26)23-21/h3-7,14H,2,8-13,21H2,1H3,(H,22,23)
Stored Murcko scaffold: N1=CN([CH]c2sccc12)CCCN3CCN(c4ccccc4)CC3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.526 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.481; 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 · 3122126