Molecule card · MolClass #17245

1972622

1972622: 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: 17245
InChIKey: QBXGWRFOIURBCF-UHFFFAOYSA-N
Canonical SMILES: Cc6ccc5c(nc4n5(C(=O)C(=Cc1cc(c(cc1N2CCOCC2)N3CCOCC3)[N+](=O)[O-])S4))c6(C)
Standard InChI: InChI=1S/C26H27N5O5S/c1-16-3-4-19-24(17(16)2)27-26-30(19)25(32)23(37-26)14-18-13-22(31(33)34)21(29-7-11-36-12-8-29)15-20(18)28-5-9-35-10-6-28/h3-4,13-15H,5-12H2,1-2H3
Stored Murcko scaffold: n1c2ccccc2n3[CH]C(Sc13)=Cc4ccc(cc4N5CCOCC5)N6CCOCC6

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 521.59 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.511; 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 · 1972622