Molecule card · MolClass #15960

1977675

1977675: 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: 15960
InChIKey: BSQHHJYDKJYKRW-UHFFFAOYSA-N
Canonical SMILES: Cc2nc(c3c(C)c(C(=O)Nc1cccc(c1)[N+](=O)[O-])sc3(n2))N4CCN(CC4)C5CCCCN5
Standard InChI: InChI=1S/C24H23N7O3S/c1-15-20-22(30-12-10-29(11-13-30)19-8-3-4-9-25-19)26-16(2)27-24(20)35-21(15)23(32)28-17-6-5-7-18(14-17)31(33)34/h3-9,14H,10-13H2,1-2H3,(H,28,32)
Stored Murcko scaffold: n1cnc(c2cc(sc12)[CH]Nc3ccccc3)N4CCN(c5ncccc5)CC4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 489.552 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.433; 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 · 1977675