Molecule card · MolClass #17471

1390255

1390255: 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: 17471
InChIKey: FTFVYVQTXZBSOK-UHFFFAOYSA-N
Canonical SMILES: O=C(CCC(=O)N1CCNCC1)Nc2nc(cs2)C3Cc4ccccc4(OC3(=O))
Standard InChI: InChI=1S/C20H20N4O4S/c25-17(5-6-18(26)24-9-7-21-8-10-24)23-20-22-15(12-29-20)14-11-13-3-1-2-4-16(13)28-19(14)27/h1-4,11-12,21H,5-10H2,(H,22,23,25)
Stored Murcko scaffold: n1c(scc1C=2[CH]Oc3ccccc3C2)N[CH]CC[CH]N4CCNCC4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.464 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.012; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1390255