Molecule card · MolClass #16337

1988417

1988417: 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: 16337
InChIKey: YRCVSSBIMFFLTI-UHFFFAOYSA-N
Canonical SMILES: CCN4CCCC4(CNC(=O)c2ccc3nc(N1CCC(C)CC1)sc3(c2))
Standard InChI: InChI=1S/C21H30N4OS/c1-3-24-10-4-5-17(24)14-22-20(26)16-6-7-18-19(13-16)27-21(23-18)25-11-8-15(2)9-12-25/h6-7,13,15,17H,3-5,8-12,14H2,1-2H3,(H,22,26)
Stored Murcko scaffold: n1c2ccc([CH]NCC3NCCC3)cc2sc1N4CCCCC4

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.556 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.846; 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 · 1988417