Molecule card · MolClass #15865

1988401

1988401: 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: 15865
InChIKey: FCAHZVMNLOZANK-UHFFFAOYSA-N
Canonical SMILES: CC3NN(CCCC(=O)NCCC1=CCCCC1)C(=O)c4cc2c(ccs2)n34
Standard InChI: InChI=1S/C21H26N4O2S/c1-15-23-24(21(27)18-14-19-17(25(15)18)10-13-28-19)12-5-8-20(26)22-11-9-16-6-3-2-4-7-16/h6,10,13-14H,2-5,7-9,11-12H2,1H3,(H,22,26)
Stored Murcko scaffold: N1=Cn2c(cc3sccc32)[CH]N1CCC[CH]NCCC4=CCCCC4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.524 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.037; 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 · 1988401