Molecule card · MolClass #16676

1921978

1921978: 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: 16676
InChIKey: FYUBMOBVCMMYJQ-UHFFFAOYSA-N
Canonical SMILES: CC1(CCCCC1)C(=O)NC(NNC(=O)C2CCCNC2)=S
Standard InChI: InChI=1S/C15H20N4O2S/c1-15(7-3-2-4-8-15)13(21)17-14(22)19-18-12(20)11-6-5-9-16-10-11/h5-6,9-10H,2-4,7-8H2,1H3,(H,18,20)(H2,17,19,21,22)
Stored Murcko scaffold: n1cccc(c1)[CH]NN[CH]N[CH]C2CCCCC2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 320.412 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.296; 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 · 1921978