Structure of molecule 18386

Molecule card · MolClass #18386

2069692

2069692: 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
18386
InChIKey
YFBYTWJKHGWGSQ-UHFFFAOYSA-N
Canonical SMILES
COc1cc(c(cc1[N+](=O)[O-])OC)SCC(=O)NNC(Nc2cc(ccc2Cl)C(F)(F)F)=S
Standard InChI
InChI=1S/C18H16ClF3N4O5S2/c1-30-13-7-15(14(31-2)6-12(13)26(28)29)33-8-16(27)24-25-17(32)23-11-5-9(18(20,21)22)3-4-10(11)19/h3-7H,8H2,1-2H3,(H,24,27)(H2,23,25,32)
Stored Murcko scaffold
S(c1ccccc1)C[CH]NN[CH]Nc2ccccc2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
172.15 Ų
CDK 2.12 · 2026-08-19
Molecular weight
524.924 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.158
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 · 2069692