Molecule card · MolClass #15324

3041952

3041952: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 15324
InChIKey: VNOUBUOCFKRFCQ-UHFFFAOYSA-N
Canonical SMILES: CC1CCN(CC1)c4nnc(NC(=O)c2csc3CCCCc23)s4
Standard InChI: InChI=1S/C17H22N4OS2/c1-11-6-8-21(9-7-11)17-20-19-16(24-17)18-15(22)13-10-23-14-5-3-2-4-12(13)14/h10-11H,2-9H2,1H3,(H,18,19,22)
Stored Murcko scaffold: n1nc(sc1N[CH]c2csc3c2CCCC3)N4CCCCC4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.516 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.549; 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 · 3041952