Molecule card · MolClass #18303

1970876

1970876: 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: 18303
InChIKey: ZSJCVLHBRIMFRH-YVLHZVERSA-N
Canonical SMILES: COc1ccc(cc1(OC))C=C4C(=O)N(CC(=O)Nc3c(C(N)=O)c2CCCCc2s3)C(=O)S4
Standard InChI: InChI=1S/C23H23N3O6S2/c1-31-14-8-7-12(9-15(14)32-2)10-17-22(29)26(23(30)34-17)11-18(27)25-21-19(20(24)28)13-5-3-4-6-16(13)33-21/h7-10H,3-6,11H2,1-2H3,(H2,24,28)(H,25,27)/b17-10-
Stored Murcko scaffold: S1[CH]N([CH]C1=Cc2ccccc2)C[CH]Nc3sc4c(c3)CCCC4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 501.578 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.962; 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 · 1970876