Molecule card · MolClass #16285

1981222

1981222: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 16285
InChIKey: GCFBRXLSHGKWDP-UHFFFAOYSA-N
Canonical SMILES: CCN5CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc1nnnn1(C))CSC23)c4ccc(O)cc4)C(=O)C5(=O)
Standard InChI: InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)
Stored Murcko scaffold: n1n[nH]c(n1)SCC2=CN3[CH]C(N[CH]C(N[CH]N4[CH][CH][N]CC4)c5ccccc5)C3SC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 270.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 645.671 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.997; 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 · 1981222