Molecule card · MolClass #16448

1977025

1977025: 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: 16448
InChIKey: KMTYDMZVJYSNGD-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1[N+](=O)[O-])C(=O)Nc4nnc(SCC(=O)N3CCCc2ccccc23)s4
Standard InChI: InChI=1S/C21H19N5O4S2/c1-13-8-9-15(11-17(13)26(29)30)19(28)22-20-23-24-21(32-20)31-12-18(27)25-10-4-6-14-5-2-3-7-16(14)25/h2-3,5,7-9,11H,4,6,10,12H2,1H3,(H,22,23,28)
Stored Murcko scaffold: n1nc(sc1SC[CH]N2c3ccccc3CCC2)N[CH]c4ccccc4

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 171.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.54 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.648; 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 · 1977025