Molecule card · MolClass #14938

1974956

1974956: 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: 14938
InChIKey: OCUYLTTZJIJELY-AQTBWJFISA-N
Canonical SMILES: O=C5C(C=C2C(=O)N(C1CCCCC1)C(=S)S2)C(NCc3ccco3)NC4CCCCN45
Standard InChI: InChI=1S/C23H22N4O3S2/c28-21-17(13-18-22(29)27(23(31)32-18)15-7-2-1-3-8-15)20(24-14-16-9-6-12-30-16)25-19-10-4-5-11-26(19)21/h4-6,9-13,15,24H,1-3,7-8,14H2/b18-13-
Stored Murcko scaffold: N1=C2C=CC=CN2[CH]C(C=C3S[CH]N([CH]3)C4CCCCC4)=C1NCc5occc5

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.579 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.369; 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 · 1974956