Molecule card · MolClass #15348

1967776

1967776: 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: 15348
InChIKey: ABKOIQYIRMOOON-UHFFFAOYSA-N
Canonical SMILES: Cc1nc(cs1)c4c(C)onc4(C(=O)NNC(=O)OCCSCc2ccc3nonc3(c2))
Standard InChI: InChI=1S/C19H18N6O5S2/c1-10-16(15-9-32-11(2)20-15)17(25-29-10)18(26)21-22-19(27)28-5-6-31-8-12-3-4-13-14(7-12)24-30-23-13/h3-4,7,9H,5-6,8H2,1-2H3,(H,21,26)(H,22,27)
Stored Murcko scaffold: n1onc2cc(ccc12)CSCCO[CH]NN[CH]c3nocc3-c4ncsc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 198.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.516 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.224; 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 · 1967776